N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide

C21H19ClN4O2 — CID 109337269

IUPACN-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(C)nc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-12-9-16(22)7-8-18(12)25-21-23-13(2)10-19(26-21)20(28)24-17-6-4-5-15(11-17)14(3)27/h4-11H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyMDHJHCLMIPGMMQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.95
Rot. Bonds5

About N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide

N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337269) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109337269
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(C)nc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-12-9-16(22)7-8-18(12)25-21-23-13(2)10-19(26-21)20(28)24-17-6-4-5-15(11-17)14(3)27/h4-11H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyMDHJHCLMIPGMMQ-UHFFFAOYSA-N
XLogP4.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide (CID 109337269) is N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide is CC(=O)c1cccc(NC(=O)c2cc(C)nc(Nc3ccc(Cl)cc3C)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is MDHJHCLMIPGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12-9-16(22)7-8-18(12)25-21-23-13(2)10-19(26-21)20(28)24-17-6-4-5-15(11-17)14(3)27/h4-11H,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).