4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde

C106H139B3Br2N28O17 — CID 161285612

IUPAC4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCC(C)(C)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c(N)c1.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COc1nc(N)ncc1-c1ccc2c(c1)nc(-c1ccccc1-n1cncn1)n2C(C)(C)C.COc1nc(N)ncc1Br.O=Cc1ccccc1-n1cncn1
InChIInChI=1S/C24H24N8O.C16H25BN2O4.C15H19N5O3.C15H21N5O.C12H24B2O4.C10H13BrN2O2.C9H7N3O.C5H6BrN3O/c1-24(2,3)32-20-10-9-15(17-12-27-23(25)30-22(17)33-4)11-18(20)29-21(32)16-7-5-6-8-19(16)31-14-26-13-28-31;1-14(2,3)18-12-9-8-11(10-13(12)19(20)21)17-22-15(4,5)16(6,7)23-17;1-15(2,3)19-11-6-5-9(7-12(11)20(21)22)10-8-17-14(16)18-13(10)23-4;1-15(2,3)20-12-6-5-9(7-11(12)16)10-8-18-14(17)19-13(10)21-4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12;1-10-4-3(6)2-8-5(7)9-4/h5-14H,1-4H3,(H2,25,27,30);8-10,18H,1-7H3;5-8,19H,1-4H3,(H2,16,17,18);5-8,20H,16H2,1-4H3,(H2,17,18,19);1-8H3;4-6,12H,1-3H3;1-7H;2H,1H3,(H2,7,8,9)
InChIKeyVFRFQYMWMOAWEE-UHFFFAOYSA-N
MW2269.70 g/mol
LogP20.30
Rot. Bonds20

About 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde

4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 161285612) has the molecular formula C106H139B3Br2N28O17 and a molecular weight of 2269.70 g/mol. Its IUPAC name is 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID161285612
Molecular FormulaC106H139B3Br2N28O17
Molecular Weight2269.70 g/mol
Exact Mass2266.95
IUPAC Name4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCC(C)(C)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c(N)c1.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COc1nc(N)ncc1-c1ccc2c(c1)nc(-c1ccccc1-n1cncn1)n2C(C)(C)C.COc1nc(N)ncc1Br.O=Cc1ccccc1-n1cncn1
InChIInChI=1S/C24H24N8O.C16H25BN2O4.C15H19N5O3.C15H21N5O.C12H24B2O4.C10H13BrN2O2.C9H7N3O.C5H6BrN3O/c1-24(2,3)32-20-10-9-15(17-12-27-23(25)30-22(17)33-4)11-18(20)29-21(32)16-7-5-6-8-19(16)31-14-26-13-28-31;1-14(2,3)18-12-9-8-11(10-13(12)19(20)21)17-22-15(4,5)16(6,7)23-17;1-15(2,3)19-11-6-5-9(7-12(11)20(21)22)10-8-17-14(16)18-13(10)23-4;1-15(2,3)20-12-6-5-9(7-11(12)16)10-8-18-14(17)19-13(10)21-4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12;1-10-4-3(6)2-8-5(7)9-4/h5-14H,1-4H3,(H2,25,27,30);8-10,18H,1-7H3;5-8,19H,1-4H3,(H2,16,17,18);5-8,20H,16H2,1-4H3,(H2,17,18,19);1-8H3;4-6,12H,1-3H3;1-7H;2H,1H3,(H2,7,8,9)
InChIKeyVFRFQYMWMOAWEE-UHFFFAOYSA-N
XLogP20.30
TPSA599.37 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds20
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.70
LogP ≤ 520.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde with MolForge

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Launch Full Analysis

Related Compounds

5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-5-methoxy-1-methylbenzimidazole;4-methoxy-1-N-methylbenzene-1,2-diamine;4-methoxy-N-methyl-2-nitroaniline;5-methoxy-1-methyl-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzimidazole;4-methoxy-2-nitroaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157300210
(2-amino-5-bromo-3-pyridinyl)methanol;[2-amino-5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]-3-pyridinyl]methanol;4-bromo-1-N-tert-butylbenzene-1,2-diamine;5-bromo-1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazole;5-methoxy-2-pyrazol-1-ylbenzaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161451713

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde (CID 161285612) is 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde is CC(C)(C)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c(N)c1.COc1nc(N)ncc1-c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COc1nc(N)ncc1-c1ccc2c(c1)nc(-c1ccccc1-n1cncn1)n2C(C)(C)C.COc1nc(N)ncc1Br.O=Cc1ccccc1-n1cncn1.
What is the InChIKey of 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is VFRFQYMWMOAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C16H25BN2O4.C15H19N5O3.C15H21N5O.C12H24B2O4.C10H13BrN2O2.C9H7N3O.C5H6BrN3O/c1-24(2,3)32-20-10-9-15(17-12-27-23(25)30-22(17)33-4)11-18(20)29-21(32)16-7-5-6-8-19(16)31-14-26-13-28-31;1-14(2,3)18-12-9-8-11(10-13(12)19(20)21)17-22-15(4,5)16(6,7)23-17;1-15(2,3)19-11-6-5-9(7-12(11)20(21)22)10-8-17-14(16)18-13(10)23-4;1-15(2,3)20-12-6-5-9(7-11(12)16)10-8-18-14(17)19-13(10)21-4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12;1-10-4-3(6)2-8-5(7)9-4/h5-14H,1-4H3,(H2,25,27,30);8-10,18H,1-7H3;5-8,19H,1-4H3,(H2,16,17,18);5-8,20H,16H2,1-4H3,(H2,17,18,19);1-8H3;4-6,12H,1-3H3;1-7H;2H,1H3,(H2,7,8,9).
What are the key properties of 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde?
4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 2269.70 g/mol, XLogP of 20.30, 20 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methoxypyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-4-methoxypyrimidin-2-amine;5-[4-(tert-butylamino)-3-nitrophenyl]-4-methoxypyrimidin-2-amine;N-tert-butyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4-methoxypyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 161285612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).