2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide

C21H19ClN4O2 — CID 109328941

IUPAC2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3ccccc3Cl)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-13-10-19(20(28)23-12-16-6-3-4-9-18(16)22)26-21(24-13)25-17-8-5-7-15(11-17)14(2)27/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyHEGKBNMQAQDXFP-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.31
Rot. Bonds6

About 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide

2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109328941) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109328941
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3ccccc3Cl)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-13-10-19(20(28)23-12-16-6-3-4-9-18(16)22)26-21(24-13)25-17-8-5-7-15(11-17)14(2)27/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyHEGKBNMQAQDXFP-UHFFFAOYSA-N
XLogP4.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
2-(3-acetylanilino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327306
2-(3-acetylanilino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330783
4-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-2-carboxamide
CID 109211673
2-(3-acetamidoanilino)-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327539
5-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-2-carboxamide
CID 109189885
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
6-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridazine-3-carboxamide
CID 109119776
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
2-(3-acetylanilino)-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324147
2-(2-chloroanilino)-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327516
2-(3-chloro-4-methylanilino)-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328586

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide (CID 109328941) is 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide is CC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3ccccc3Cl)n2)c1.
What is the InChIKey of 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is HEGKBNMQAQDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13-10-19(20(28)23-12-16-6-3-4-9-18(16)22)26-21(24-13)25-17-8-5-7-15(11-17)14(2)27/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109328941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).