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

C21H21ClN4O2 — CID 109269082

IUPACN-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccccc2OC(C)C)nc1
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-19-7-5-4-6-18(19)26-21-23-11-15(12-24-21)20(27)25-17-9-8-16(22)10-14(17)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyOMRNUCSLYZEOTG-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.22
Rot. Bonds6

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

N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide (PubChem CID 109269082) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
PubChem CID109269082
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccccc2OC(C)C)nc1
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-19-7-5-4-6-18(19)26-21-23-11-15(12-24-21)20(27)25-17-9-8-16(22)10-14(17)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyOMRNUCSLYZEOTG-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-(5-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109269010
N-(4-chloro-2-methylphenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265407
N-(3,4-dimethylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109266715
N-(4-chloro-2-methylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268395
N-(2,3-dimethylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109267165
N-(4-chloro-2-methylphenyl)-2-(2,3-dimethylanilino)pyrimidine-5-carboxamide
CID 109267225
N-(4-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109269101
2-(2-fluoroanilino)-N-(2-propan-2-yloxyphenyl)pyrimidine-5-carboxamide
CID 109268408
N-(3-chlorophenyl)-2-(2-methoxyanilino)pyrimidine-5-carboxamide
CID 109268715
2-(2,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266433
2-(2-chloroanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268652
N-(4-chloro-2-methylphenyl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255747

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide (CID 109269082) is N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccccc2OC(C)C)nc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
The InChIKey is OMRNUCSLYZEOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13(2)28-19-7-5-4-6-18(19)26-21-23-11-15(12-24-21)20(27)25-17-9-8-16(22)10-14(17)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide?
N-(4-chloro-2-methylphenyl)-2-(2-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-(4-chloro-2-methylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).