N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate

C117H115ClN20O19 — CID 160848016

IUPACN,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
SMILESC.CO.CO.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])c1.COC(=O)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N4O3.C26H23N5O4.C26H25N5O2.C18H15ClN4O2.C8H7NO4.C8H9NO2.2CH4O.CH4/c1-35-28(34)22-13-8-14-23(15-22)32-25(33)16-24-26(29-19-30-27(24)32)31(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21;1-35-26(32)21-13-8-14-22(15-21)29-24-23(31(33)34)25(28-18-27-24)30(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;1-33-26(32)21-13-8-14-22(15-21)30-24-23(27)25(29-18-28-24)31(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-11-8(10)6-3-2-4-7(9)5-6;2*1-2;/h2-15,19H,16-18H2,1H3;2-15,18H,16-17H2,1H3,(H,27,28,29);2-15,18H,16-17,27H2,1H3,(H,28,29,30);1-10,13H,11-12H2;2-5H,1H3;2-5H,9H2,1H3;2*2H,1H3;1H4
InChIKeySIWWRNPYEYDFQR-UHFFFAOYSA-N
MW2140.78 g/mol
LogP21.14
Rot. Bonds33

About N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate

N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate (PubChem CID 160848016) has the molecular formula C117H115ClN20O19 and a molecular weight of 2140.78 g/mol. Its IUPAC name is N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate.

Molecular Properties

Compound NameN,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
PubChem CID160848016
Molecular FormulaC117H115ClN20O19
Molecular Weight2140.78 g/mol
Exact Mass2138.83
IUPAC NameN,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
SMILESC.CO.CO.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])c1.COC(=O)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N4O3.C26H23N5O4.C26H25N5O2.C18H15ClN4O2.C8H7NO4.C8H9NO2.2CH4O.CH4/c1-35-28(34)22-13-8-14-23(15-22)32-25(33)16-24-26(29-19-30-27(24)32)31(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21;1-35-26(32)21-13-8-14-22(15-21)29-24-23(31(33)34)25(28-18-27-24)30(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;1-33-26(32)21-13-8-14-22(15-21)30-24-23(27)25(29-18-28-24)31(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-11-8(10)6-3-2-4-7(9)5-6;2*1-2;/h2-15,19H,16-18H2,1H3;2-15,18H,16-17H2,1H3,(H,27,28,29);2-15,18H,16-17,27H2,1H3,(H,28,29,30);1-10,13H,11-12H2;2-5H,1H3;2-5H,9H2,1H3;2*2H,1H3;1H4
InChIKeySIWWRNPYEYDFQR-UHFFFAOYSA-N
XLogP21.14
TPSA513.87 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.78
LogP ≤ 521.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate with MolForge

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Related Compounds

magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 157290126
benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
CID 159210449
benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
CID 159513045
potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;hydroxide
CID 160310873
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 160976538
N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
CID 161128480
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 161249220

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate?
The IUPAC name of N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate (CID 160848016) is N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate.
What is the SMILES notation for N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate?
The canonical SMILES for N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate is C.CO.CO.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.COC(=O)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])c1.COC(=O)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate?
The InChIKey is SIWWRNPYEYDFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3.C26H23N5O4.C26H25N5O2.C18H15ClN4O2.C8H7NO4.C8H9NO2.2CH4O.CH4/c1-35-28(34)22-13-8-14-23(15-22)32-25(33)16-24-26(29-19-30-27(24)32)31(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21;1-35-26(32)21-13-8-14-22(15-21)29-24-23(31(33)34)25(28-18-27-24)30(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;1-33-26(32)21-13-8-14-22(15-21)30-24-23(27)25(29-18-28-24)31(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-11-8(10)6-3-2-4-7(9)5-6;2*1-2;/h2-15,19H,16-18H2,1H3;2-15,18H,16-17H2,1H3,(H,27,28,29);2-15,18H,16-17,27H2,1H3,(H,28,29,30);1-10,13H,11-12H2;2-5H,1H3;2-5H,9H2,1H3;2*2H,1H3;1H4.
What are the key properties of N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate?
N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate has a molecular weight of 2140.78 g/mol, XLogP of 21.14, 33 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate is sourced from PubChem (CID 160848016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).