5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one

C16H19ClN2O2 — CID 135418965

IUPAC5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCCCCc1c(COC)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C16H19ClN2O2/c1-3-4-5-13-14(10-21-2)18-15(19-16(13)20)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,18,19,20)
InChIKeyOQPFUQVQSWUATL-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.58
Rot. Bonds6

About 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one

5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 135418965) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID135418965
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCCCCc1c(COC)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C16H19ClN2O2/c1-3-4-5-13-14(10-21-2)18-15(19-16(13)20)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,18,19,20)
InChIKeyOQPFUQVQSWUATL-UHFFFAOYSA-N
XLogP3.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
2-(4-Chlorophenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741844
Methyl 2-(4-chlorophenyl)-5,6-dihydroxy-pyrimidine-4-carboxylate
CID 135435179
2-(4-Chloro-phenyl)-6-methoxymethyl-pyrimidin-4-ol
CID 135473144
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate
CID 135987214
2-(5-Chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-ol
CID 136008006
2-(4-chloro-2,5-difluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
CID 136188101
methyl 2-(4-chlorophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 136479679
2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137179302
2-(4-chlorophenyl)-5-[(E)-prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 167011605
2-(4-Chlorophenyl)4-hydroxy-5,6,7,8-tetrahydroquinazoline
CID 135404250

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 135418965) is 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one is CCCCc1c(COC)nc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is OQPFUQVQSWUATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-4-5-13-14(10-21-2)18-15(19-16(13)20)11-6-8-12(17)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,18,19,20).
What are the key properties of 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 306.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135418965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).