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

C41H38Cl2N12O5 — CID 159797419

IUPAC2-[[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
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c1.CNC(=O)c1ccccc1Nc1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl
InChIInChI=1S/C22H21ClN6O2.C19H17ClN6O3/c1-4-19(30)26-14-10-9-13(2)18(11-14)28-22-25-12-16(23)20(29-22)27-17-8-6-5-7-15(17)21(31)24-3;1-11-7-8-12(26(28)29)9-16(11)24-19-22-10-14(20)17(25-19)23-15-6-4-3-5-13(15)18(27)21-2/h4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);3-10H,1-2H3,(H,21,27)(H2,22,23,24,25)
InChIKeyNJIRSSITWYZTGC-UHFFFAOYSA-N
MW849.74 g/mol
LogP8.60
Rot. Bonds13

About 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

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 (PubChem CID 159797419) has the molecular formula C41H38Cl2N12O5 and a molecular weight of 849.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID159797419
Molecular FormulaC41H38Cl2N12O5
Molecular Weight849.74 g/mol
Exact Mass848.25
IUPAC Name2-[[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
SMILESC=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c1.CNC(=O)c1ccccc1Nc1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl
InChIInChI=1S/C22H21ClN6O2.C19H17ClN6O3/c1-4-19(30)26-14-10-9-13(2)18(11-14)28-22-25-12-16(23)20(29-22)27-17-8-6-5-7-15(17)21(31)24-3;1-11-7-8-12(26(28)29)9-16(11)24-19-22-10-14(20)17(25-19)23-15-6-4-3-5-13(15)18(27)21-2/h4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);3-10H,1-2H3,(H,21,27)(H2,22,23,24,25)
InChIKeyNJIRSSITWYZTGC-UHFFFAOYSA-N
XLogP8.60
TPSA230.12 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.74
LogP ≤ 58.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
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
2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67066996
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
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 176856305
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166630290
2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166630731
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c1.CNC(=O)c1ccccc1Nc1nc(Nc2cc([N+](=O)[O-])ccc2C)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is NJIRSSITWYZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C19H17ClN6O3/c1-4-19(30)26-14-10-9-13(2)18(11-14)28-22-25-12-16(23)20(29-22)27-17-8-6-5-7-15(17)21(31)24-3;1-11-7-8-12(26(28)29)9-16(11)24-19-22-10-14(20)17(25-19)23-15-6-4-3-5-13(15)18(27)21-2/h4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);3-10H,1-2H3,(H,21,27)(H2,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 849.74 g/mol, XLogP of 8.60, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159797419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).