5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one

C19H18ClN3O — CID 136779025

IUPAC5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H18ClN3O/c1-12-10-15(20)8-9-17(12)22-19-21-13(2)16(18(24)23-19)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyLKJRDDMFKMQSLH-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.37
Rot. Bonds4

About 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one

5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136779025) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
PubChem CID136779025
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H18ClN3O/c1-12-10-15(20)8-9-17(12)22-19-21-13(2)16(18(24)23-19)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyLKJRDDMFKMQSLH-UHFFFAOYSA-N
XLogP4.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
2-(5-chloro-2-methoxyanilino)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 136779002
5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one
CID 135633224
2-(2,4-dichloroanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135469041
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135463192
5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135882001
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 136780202
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135659146
2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136740952
2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779020

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one (CID 136779025) is 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one is Cc1cc(Cl)ccc1Nc1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LKJRDDMFKMQSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-12-10-15(20)8-9-17(12)22-19-21-13(2)16(18(24)23-19)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 339.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136779025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).