4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C54H68BBr2FN16O8 — CID 160746045

IUPAC4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(c2cnc(N)nc2)OC1(C)C.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C14H17N5O2.C14H19N5.C10H16BN3O2.C10H13BrN2O2.C6H3BrFNO2/c1-14(2,3)18-11-5-4-9(6-12(11)19(20)21)10-7-16-13(15)17-8-10;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;7-4-1-2-5(8)6(3-4)9(10)11/h4-8,18H,1-3H3,(H2,15,16,17);4-8,19H,15H2,1-3H3,(H2,16,17,18);5-6H,1-4H3,(H2,12,13,14);4-6,12H,1-3H3;1-3H
InChIKeyRWEWYMKDQABOFW-UHFFFAOYSA-N
MW1258.86 g/mol
LogP11.78
Rot. Bonds9

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 160746045) has the molecular formula C54H68BBr2FN16O8 and a molecular weight of 1258.86 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID160746045
Molecular FormulaC54H68BBr2FN16O8
Molecular Weight1258.86 g/mol
Exact Mass1256.38
IUPAC Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(c2cnc(N)nc2)OC1(C)C.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C14H17N5O2.C14H19N5.C10H16BN3O2.C10H13BrN2O2.C6H3BrFNO2/c1-14(2,3)18-11-5-4-9(6-12(11)19(20)21)10-7-16-13(15)17-8-10;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;7-4-1-2-5(8)6(3-4)9(10)11/h4-8,18H,1-3H3,(H2,15,16,17);4-8,19H,15H2,1-3H3,(H2,16,17,18);5-6H,1-4H3,(H2,12,13,14);4-6,12H,1-3H3;1-3H
InChIKeyRWEWYMKDQABOFW-UHFFFAOYSA-N
XLogP11.78
TPSA365.39 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001258.86
LogP ≤ 511.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

4-Bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158033574
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158085312
bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158571396
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;2-nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158985307
4-bromo-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1-N-tert-butyl-4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,2-diamine;1-N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;zinc
CID 160138162
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;2-methylpropan-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 161786052

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 160746045) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-].CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].CC1(C)OB(c2cnc(N)nc2)OC1(C)C.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is RWEWYMKDQABOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.C14H19N5.C10H16BN3O2.C10H13BrN2O2.C6H3BrFNO2/c1-14(2,3)18-11-5-4-9(6-12(11)19(20)21)10-7-16-13(15)17-8-10;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15;7-4-1-2-5(8)6(3-4)9(10)11/h4-8,18H,1-3H3,(H2,15,16,17);4-8,19H,15H2,1-3H3,(H2,16,17,18);5-6H,1-4H3,(H2,12,13,14);4-6,12H,1-3H3;1-3H.
What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1258.86 g/mol, XLogP of 11.78, 9 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 160746045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).