2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide

C40H40Cl2N12O5 — CID 158927664

IUPAC2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N(C)c1nc(Nc2cc(N)ccc2OC)ncc1Cl.CNC(=O)c1ccccc1N(C)c1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl
InChIInChI=1S/C20H19ClN6O3.C20H21ClN6O2/c1-12-8-9-13(27(29)30)10-16(12)24-20-23-11-15(21)18(25-20)26(3)17-7-5-4-6-14(17)19(28)22-2;1-23-19(28)13-6-4-5-7-16(13)27(2)18-14(21)11-24-20(26-18)25-15-10-12(22)8-9-17(15)29-3/h4-11H,1-3H3,(H,22,28)(H,23,24,25);4-11H,22H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyJIQJNGVZPCYLJN-UHFFFAOYSA-N
MW839.74 g/mol
LogP7.81
Rot. Bonds12

About 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide

2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide (PubChem CID 158927664) has the molecular formula C40H40Cl2N12O5 and a molecular weight of 839.74 g/mol. Its IUPAC name is 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide
PubChem CID158927664
Molecular FormulaC40H40Cl2N12O5
Molecular Weight839.74 g/mol
Exact Mass838.26
IUPAC Name2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N(C)c1nc(Nc2cc(N)ccc2OC)ncc1Cl.CNC(=O)c1ccccc1N(C)c1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl
InChIInChI=1S/C20H19ClN6O3.C20H21ClN6O2/c1-12-8-9-13(27(29)30)10-16(12)24-20-23-11-15(21)18(25-20)26(3)17-7-5-4-6-14(17)19(28)22-2;1-23-19(28)13-6-4-5-7-16(13)27(2)18-14(21)11-24-20(26-18)25-15-10-12(22)8-9-17(15)29-3/h4-11H,1-3H3,(H,22,28)(H,23,24,25);4-11H,22H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyJIQJNGVZPCYLJN-UHFFFAOYSA-N
XLogP7.81
TPSA218.69 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.74
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 159797419
tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
CID 161121467
2-[(5-chloro-2-methylpyrimidin-4-yl)-methylamino]-N-methylbenzamide
CID 123279276
2-[[5-chloro-2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide;3-methyl-5-nitroaniline
CID 158575710
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
5-fluoro-2-N-(2-methoxy-5-nitrophenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 71014659
2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
2-chloro-N-(2-methoxy-5-nitrophenyl)pyridine-3-carboxamide
CID 4525624
4-methoxy-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 57435898
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
potassium;2-[[2-(5-amino-2-methoxyanilino)-5-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-amino-N-methylbenzamide;2-[[5-chloro-2-(2-methoxy-5-nitroanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;2-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;methane;2-methyl-5-nitroaniline;2-methylpropan-2-olate;2,4,5-trichloro-7H-pyrrolo[2,3-d]pyrimidine;trimethyl-[2-[(2,4,5-trichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 159017761

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide (CID 158927664) is 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide is CNC(=O)c1ccccc1N(C)c1nc(Nc2cc(N)ccc2OC)ncc1Cl.CNC(=O)c1ccccc1N(C)c1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl.
What is the InChIKey of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide?
The InChIKey is JIQJNGVZPCYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3.C20H21ClN6O2/c1-12-8-9-13(27(29)30)10-16(12)24-20-23-11-15(21)18(25-20)26(3)17-7-5-4-6-14(17)19(28)22-2;1-23-19(28)13-6-4-5-7-16(13)27(2)18-14(21)11-24-20(26-18)25-15-10-12(22)8-9-17(15)29-3/h4-11H,1-3H3,(H,22,28)(H,23,24,25);4-11H,22H2,1-3H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide?
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide has a molecular weight of 839.74 g/mol, XLogP of 7.81, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide is sourced from PubChem (CID 158927664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).