3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one

C9H11ClN2O2 — CID 114585139

IUPAC3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H11ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h4-6H,1H2,2-3H3
InChIKeyFKCQBXFNQJXKMH-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.65
Rot. Bonds3

About 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one

3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one (PubChem CID 114585139) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one
PubChem CID114585139
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H11ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h4-6H,1H2,2-3H3
InChIKeyFKCQBXFNQJXKMH-UHFFFAOYSA-N
XLogP1.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114585181
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 114585324
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-cyclopropylpropanamide
CID 114585409
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 114585430
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
CID 114583536
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 114585455
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
CID 114585113

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The IUPAC name of 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one (CID 114585139) is 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one.
What is the SMILES notation for 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The canonical SMILES for 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one is C=CC(C)n1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one?
The InChIKey is FKCQBXFNQJXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-4-6(2)12-5-11-8(10)7(14-3)9(12)13/h4-6H,1H2,2-3H3.
What are the key properties of 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one?
3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one has a molecular weight of 214.65 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).