3-(6-methoxypyrimidin-4-yl)butan-2-one

C9H12N2O2 — CID 66319703

IUPAC3-(6-methoxypyrimidin-4-yl)butan-2-one
SMILESCOc1cc(C(C)C(C)=O)ncn1
InChIInChI=1S/C9H12N2O2/c1-6(7(2)12)8-4-9(13-3)11-5-10-8/h4-6H,1-3H3
InChIKeyGYXYHOZACNUBHH-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.18
Rot. Bonds3

About 3-(6-methoxypyrimidin-4-yl)butan-2-one

3-(6-methoxypyrimidin-4-yl)butan-2-one (PubChem CID 66319703) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(6-methoxypyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(6-methoxypyrimidin-4-yl)butan-2-one
PubChem CID66319703
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(6-methoxypyrimidin-4-yl)butan-2-one
SMILESCOc1cc(C(C)C(C)=O)ncn1
InChIInChI=1S/C9H12N2O2/c1-6(7(2)12)8-4-9(13-3)11-5-10-8/h4-6H,1-3H3
InChIKeyGYXYHOZACNUBHH-UHFFFAOYSA-N
XLogP1.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-methoxypyrimidin-4-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxypyrimidin-4-yl)butan-2-one?
The IUPAC name of 3-(6-methoxypyrimidin-4-yl)butan-2-one (CID 66319703) is 3-(6-methoxypyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 3-(6-methoxypyrimidin-4-yl)butan-2-one?
The canonical SMILES for 3-(6-methoxypyrimidin-4-yl)butan-2-one is COc1cc(C(C)C(C)=O)ncn1.
What is the InChIKey of 3-(6-methoxypyrimidin-4-yl)butan-2-one?
The InChIKey is GYXYHOZACNUBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(7(2)12)8-4-9(13-3)11-5-10-8/h4-6H,1-3H3.
What are the key properties of 3-(6-methoxypyrimidin-4-yl)butan-2-one?
3-(6-methoxypyrimidin-4-yl)butan-2-one has a molecular weight of 180.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxypyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 66319703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).