3-butyl-6-chloro-5-methoxypyrimidin-4-one

C9H13ClN2O2 — CID 114585317

IUPAC3-butyl-6-chloro-5-methoxypyrimidin-4-one
SMILESCCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-3-4-5-12-6-11-8(10)7(14-2)9(12)13/h6H,3-5H2,1-2H3
InChIKeyLZJNQCWYPVNTBQ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.71
Rot. Bonds4

About 3-butyl-6-chloro-5-methoxypyrimidin-4-one

3-butyl-6-chloro-5-methoxypyrimidin-4-one (PubChem CID 114585317) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-butyl-6-chloro-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-chloro-5-methoxypyrimidin-4-one
PubChem CID114585317
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-butyl-6-chloro-5-methoxypyrimidin-4-one
SMILESCCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-3-4-5-12-6-11-8(10)7(14-2)9(12)13/h6H,3-5H2,1-2H3
InChIKeyLZJNQCWYPVNTBQ-UHFFFAOYSA-N
XLogP1.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
4-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-methylbutanamide
CID 114585353
6-chloro-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-one
CID 114585109
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114585157
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
CID 107052078
5-amino-6-chloro-3-dodecylpyrimidin-4-one
CID 114582630
6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
CID 114585486
6-chloro-3-[(1-ethylimidazol-2-yl)methyl]-5-methoxypyrimidin-4-one
CID 114585107
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
CID 114585298

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloro-5-methoxypyrimidin-4-one?
The IUPAC name of 3-butyl-6-chloro-5-methoxypyrimidin-4-one (CID 114585317) is 3-butyl-6-chloro-5-methoxypyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-chloro-5-methoxypyrimidin-4-one?
The canonical SMILES for 3-butyl-6-chloro-5-methoxypyrimidin-4-one is CCCCn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 3-butyl-6-chloro-5-methoxypyrimidin-4-one?
The InChIKey is LZJNQCWYPVNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-4-5-12-6-11-8(10)7(14-2)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-butyl-6-chloro-5-methoxypyrimidin-4-one?
3-butyl-6-chloro-5-methoxypyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).