3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one

C9H11ClN2O — CID 103065732

IUPAC3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one
SMILESC=C(CCl)Cn1cnc(C)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6H,1,4-5H2,2H3
InChIKeyPTKAVIVOGVLFIE-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.35
Rot. Bonds3

About 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one

3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one (PubChem CID 103065732) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one
PubChem CID103065732
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one
SMILESC=C(CCl)Cn1cnc(C)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6H,1,4-5H2,2H3
InChIKeyPTKAVIVOGVLFIE-UHFFFAOYSA-N
XLogP1.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chloropropyl)-6-methylpyrimidin-4-one
CID 61224365
3-(2-Chloroethyl)-6-methylpyrimidin-4-one
CID 61224367
3-(5-Chloropentyl)-6-methylpyrimidin-4-one
CID 61224556
3-(4-Chlorobutyl)-6-methylpyrimidin-4-one
CID 61749412
3-(6-Chlorohexyl)-6-methylpyrimidin-4-one
CID 62227052
3-(3-Chloropropyl)-2,6-dimethylpyrimidin-4-one
CID 63768115
3-(2-Chloroethyl)-2,6-dimethylpyrimidin-4-one
CID 63768117
3-(4-Chlorobutyl)-2,6-dimethylpyrimidin-4-one
CID 63768294
3-(3-Chloro-2-methylpropyl)-6-methylpyrimidin-4-one
CID 64232712
3-(3-Chloro-2-methylpropyl)-2,6-dimethylpyrimidin-4-one
CID 64232936
3-(5-Chloro-3-methylpentyl)-6-methylpyrimidin-4-one
CID 65664334
3-(3-Chloro-2-methylpropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341325

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one (CID 103065732) is 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one is C=C(CCl)Cn1cnc(C)cc1=O.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one?
The InChIKey is PTKAVIVOGVLFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6H,1,4-5H2,2H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one?
3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 103065732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).