N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide

C21H21ClN4O2 — CID 109269153

IUPACN-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3ccc(OC(C)C)cc3)nc2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-18-8-6-16(7-9-18)26-21-23-11-15(12-24-21)20(27)25-17-5-4-14(3)19(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyOENRQGQEDYFWKJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.22
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide

N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide (PubChem CID 109269153) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide
PubChem CID109269153
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3ccc(OC(C)C)cc3)nc2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-18-8-6-16(7-9-18)26-21-23-11-15(12-24-21)20(27)25-17-5-4-14(3)19(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyOENRQGQEDYFWKJ-UHFFFAOYSA-N
XLogP5.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266930
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147
2-(3-chloro-4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246985
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268910
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide (CID 109269153) is N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(Nc3ccc(OC(C)C)cc3)nc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The InChIKey is OENRQGQEDYFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13(2)28-18-8-6-16(7-9-18)26-21-23-11-15(12-24-21)20(27)25-17-5-4-14(3)19(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109269153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).