6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one

C9H13ClN2O2 — CID 114582335

IUPAC6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one
SMILESCOCCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-7(3-4-14-2)12-6-11-8(10)5-9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyWQEMTHDXQFBQCP-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.49
Rot. Bonds4

About 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one

6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one (PubChem CID 114582335) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one
PubChem CID114582335
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one
SMILESCOCCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-7(3-4-14-2)12-6-11-8(10)5-9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyWQEMTHDXQFBQCP-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one (CID 114582335) is 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one is COCCC(C)n1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one?
The InChIKey is WQEMTHDXQFBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-7(3-4-14-2)12-6-11-8(10)5-9(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one?
6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-methoxybutan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 114582335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).