N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide

C21H21ClN4O — CID 109369504

IUPACN-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-14-17(22)10-7-11-18(14)25-20-12-19(23-15(2)24-20)21(27)26(3)13-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3,(H,23,24,25)
InChIKeyIXSRBPDNEZBVPQ-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.76
Rot. Bonds5

About N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide

N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 109369504) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID109369504
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-14-17(22)10-7-11-18(14)25-20-12-19(23-15(2)24-20)21(27)26(3)13-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3,(H,23,24,25)
InChIKeyIXSRBPDNEZBVPQ-UHFFFAOYSA-N
XLogP4.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N,2-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109369543
6-(3-chloro-2-methylanilino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366792
N-benzyl-N,2-dimethyl-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109360400
N-benzyl-6-(4-methoxyanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369513
N-benzyl-6-(2,3-dichloroanilino)-N-methylpyrimidine-4-carboxamide
CID 109347996
6-(3-chloro-2-methylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369908
6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850200
4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367651
N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112846465
6-(3-chloro-2-methylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350591
N-benzyl-2-(2,3-dimethylanilino)-N-methylpyrimidine-4-carboxamide
CID 109305166
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide (CID 109369504) is N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide is Cc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N(C)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is IXSRBPDNEZBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-17(22)10-7-11-18(14)25-20-12-19(23-15(2)24-20)21(27)26(3)13-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3,(H,23,24,25).
What are the key properties of N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide?
N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).