3-butyl-6-chloro-2-methylpyrimidin-4-one

C9H13ClN2O — CID 114581815

IUPAC3-butyl-6-chloro-2-methylpyrimidin-4-one
SMILESCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3
InChIKeyJZJVGQLYCNOYEF-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.01
Rot. Bonds3

About 3-butyl-6-chloro-2-methylpyrimidin-4-one

3-butyl-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581815) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-butyl-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581815
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-butyl-6-chloro-2-methylpyrimidin-4-one
SMILESCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3
InChIKeyJZJVGQLYCNOYEF-UHFFFAOYSA-N
XLogP2.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760
6-chloro-3-[3-(dimethylamino)propyl]-2-methylpyrimidin-4-one
CID 114581993
6-chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824
4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-methylbutanamide
CID 114581852
3-decyl-2,6-dimethylpyrimidin-4-one
CID 175080397
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
CID 114582003
6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
CID 114581831
6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 114581731
6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one
CID 103013456

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-butyl-6-chloro-2-methylpyrimidin-4-one (CID 114581815) is 3-butyl-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-butyl-6-chloro-2-methylpyrimidin-4-one is CCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 3-butyl-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is JZJVGQLYCNOYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-butyl-6-chloro-2-methylpyrimidin-4-one?
3-butyl-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 200.67 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).