2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109317046

IUPAC2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-16-9-7-15(8-10-16)24-20(27)19-11-12-23-21(26-19)25-18-6-4-5-17(22)14(18)3/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyRSFIHKHTEYVEOY-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.22
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide

2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109317046) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
PubChem CID109317046
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-13(2)28-16-9-7-15(8-10-16)24-20(27)19-11-12-23-21(26-19)25-18-6-4-5-17(22)14(18)3/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyRSFIHKHTEYVEOY-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

2-(3-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109316980
N-(2-chlorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109316775
N-phenyl-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109313546
2-(5-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109317120
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
2-(3,4-dimethylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109314998
N-(4-acetylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109317994
1-(3-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108991783
2-(2,4-difluoroanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109318014
N-(3-fluorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109317996
2-(2,3-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313512
2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299894

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide (CID 109317046) is 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide is Cc1c(Cl)cccc1Nc1nccc(C(=O)Nc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is RSFIHKHTEYVEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13(2)28-16-9-7-15(8-10-16)24-20(27)19-11-12-23-21(26-19)25-18-6-4-5-17(22)14(18)3/h4-13H,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-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 2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109317046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).