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

C38H35Cl3N12O6 — CID 158575710

IUPAC2-[[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
SMILESCNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)cc([N+](=O)[O-])c2)ncc1Cl.Cc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3.C12H10Cl2N4O.C7H8N2O2/c1-11-7-12(9-13(8-11)26(28)29)23-19-22-10-15(20)17(25-19)24-16-6-4-3-5-14(16)18(27)21-2;1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-5-2-6(8)4-7(3-5)9(10)11/h3-10H,1-2H3,(H,21,27)(H2,22,23,24,25);2-6H,1H3,(H,15,19)(H,16,17,18);2-4H,8H2,1H3
InChIKeyHSQAVDJCQJPSLQ-UHFFFAOYSA-N
MW862.13 g/mol
LogP8.57
Rot. Bonds10

About 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

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 (PubChem CID 158575710) has the molecular formula C38H35Cl3N12O6 and a molecular weight of 862.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158575710
Molecular FormulaC38H35Cl3N12O6
Molecular Weight862.13 g/mol
Exact Mass860.19
IUPAC Name2-[[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
SMILESCNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)cc([N+](=O)[O-])c2)ncc1Cl.Cc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3.C12H10Cl2N4O.C7H8N2O2/c1-11-7-12(9-13(8-11)26(28)29)23-19-22-10-15(20)17(25-19)24-16-6-4-3-5-14(16)18(27)21-2;1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-5-2-6(8)4-7(3-5)9(10)11/h3-10H,1-2H3,(H,21,27)(H2,22,23,24,25);2-6H,1H3,(H,15,19)(H,16,17,18);2-4H,8H2,1H3
InChIKeyHSQAVDJCQJPSLQ-UHFFFAOYSA-N
XLogP8.57
TPSA258.15 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 58.57
H-Bond Donors ≤ 56
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-[[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
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
4-acetamido-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
CID 86633984
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)cc([N+](=O)[O-])c2)ncc1Cl.Cc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is HSQAVDJCQJPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3.C12H10Cl2N4O.C7H8N2O2/c1-11-7-12(9-13(8-11)26(28)29)23-19-22-10-15(20)17(25-19)24-16-6-4-3-5-14(16)18(27)21-2;1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-5-2-6(8)4-7(3-5)9(10)11/h3-10H,1-2H3,(H,21,27)(H2,22,23,24,25);2-6H,1H3,(H,15,19)(H,16,17,18);2-4H,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 862.13 g/mol, XLogP of 8.57, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158575710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).