6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide

C21H21ClN4O — CID 112854247

IUPAC6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1cc(Nc2ccccc2Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(4-2)21(27)18-14-19(23-17-13-9-8-12-16(17)22)25-20(24-18)15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyMMXHDBKNGPFGEU-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.02
Rot. Bonds6

About 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide

6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide (PubChem CID 112854247) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
PubChem CID112854247
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1cc(Nc2ccccc2Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(4-2)21(27)18-14-19(23-17-13-9-8-12-16(17)22)25-20(24-18)15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyMMXHDBKNGPFGEU-UHFFFAOYSA-N
XLogP5.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-cyanoanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
CID 112854264
6-(4-acetylanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
CID 112854257
N,N-diethyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidine-4-carboxamide
CID 112854269
N-benzyl-2-(2-chloroanilino)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109329583
N,N-diethyl-6-(2-morpholin-4-ylethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853712
6-(cyclopropylamino)-2-phenyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112851758
N,N-diethyl-2-methyl-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109373430
N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide
CID 112852323
N-[2-(dimethylamino)ethyl]-6-(2-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853682
6-anilino-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851408
6-(tert-butylamino)-N-ethyl-N,2-diphenylpyrimidine-4-carboxamide
CID 112854288
N-ethyl-N,2-diphenyl-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 112851537

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide (CID 112854247) is 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide is CCN(CC)C(=O)c1cc(Nc2ccccc2Cl)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide?
The InChIKey is MMXHDBKNGPFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-3-26(4-2)21(27)18-14-19(23-17-13-9-8-12-16(17)22)25-20(24-18)15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide?
6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112854247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).