N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide

C21H21ClN4O — CID 109258381

IUPACN-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C21H21ClN4O/c1-3-26(14-16-8-5-4-6-9-16)20(27)17-12-23-21(24-13-17)25-19-11-7-10-18(22)15(19)2/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyYLMYBCOQFXMWTL-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.84
Rot. Bonds6

About N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide

N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide (PubChem CID 109258381) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
PubChem CID109258381
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C21H21ClN4O/c1-3-26(14-16-8-5-4-6-9-16)20(27)17-12-23-21(24-13-17)25-19-11-7-10-18(22)15(19)2/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyYLMYBCOQFXMWTL-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2,3-dimethylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258364
N-benzyl-2-[(2-chlorophenyl)methylamino]-N-ethylpyrimidine-5-carboxamide
CID 109257482
N-benzyl-2-(2,6-diethylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258372
N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109263900
N-benzyl-2-(2,5-dimethoxyanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258397
2-[benzyl(ethyl)amino]-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109258481
N-benzyl-2-(2-chloroanilino)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109329583
N-benzyl-N-ethyl-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256485
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
2-[benzyl(methyl)amino]-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109256817
N-benzyl-2-(3,4-dimethoxyanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258399
N-benzyl-2-(cyclohexylamino)-N-ethylpyrimidine-5-carboxamide
CID 109250486

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide (CID 109258381) is N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1.
What is the InChIKey of N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide?
The InChIKey is YLMYBCOQFXMWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-3-26(14-16-8-5-4-6-9-16)20(27)17-12-23-21(24-13-17)25-19-11-7-10-18(22)15(19)2/h4-13H,3,14H2,1-2H3,(H,23,24,25).
What are the key properties of N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide?
N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 109258381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).