3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one

C9H13ClN2O2 — CID 114585277

IUPAC3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h5-6H,4H2,1-3H3
InChIKeyBALGPOAYRRZLIO-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.88
Rot. Bonds3

About 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one

3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one (PubChem CID 114585277) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one
PubChem CID114585277
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h5-6H,4H2,1-3H3
InChIKeyBALGPOAYRRZLIO-UHFFFAOYSA-N
XLogP1.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one (CID 114585277) is 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one is CCC(C)n1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The InChIKey is BALGPOAYRRZLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h5-6H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one?
3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-chloro-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).