2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C18H16ClN3O2 — CID 135682172

IUPAC2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cc(=O)[nH]c(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O2/c1-24-16-8-2-12(3-9-16)10-15-11-17(23)22-18(21-15)20-14-6-4-13(19)5-7-14/h2-9,11H,10H2,1H3,(H2,20,21,22,23)
InChIKeyRLIJYJKITGQCNU-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.77
Rot. Bonds5

About 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135682172) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135682172
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2cc(=O)[nH]c(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O2/c1-24-16-8-2-12(3-9-16)10-15-11-17(23)22-18(21-15)20-14-6-4-13(19)5-7-14/h2-9,11H,10H2,1H3,(H2,20,21,22,23)
InChIKeyRLIJYJKITGQCNU-UHFFFAOYSA-N
XLogP3.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
2-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 135727215
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
4-ethyl-2-[4-(piperidin-1-ylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683576
2-(2,5-dimethoxyanilino)-4-ethyl-1H-pyrimidin-6-one
CID 135763942
2-[2-(dimethylamino)ethyl-methylamino]-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136671273
4-(aminomethyl)-2-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135978286
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705475
4-butyl-2-(5-chloro-2-methoxyanilino)-1H-pyrimidin-6-one
CID 136778998

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 135682172) is 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2cc(=O)[nH]c(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is RLIJYJKITGQCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-24-16-8-2-12(3-9-16)10-15-11-17(23)22-18(21-15)20-14-6-4-13(19)5-7-14/h2-9,11H,10H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 341.80 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).