6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one

C9H11ClN2O — CID 114582050

IUPAC6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7(2)3-4-12-6-11-8(10)5-9(12)13/h3,5-6H,4H2,1-2H3
InChIKeyXSJAUVRXXVNYKY-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.86
Rot. Bonds2

About 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one

6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (PubChem CID 114582050) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
PubChem CID114582050
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7(2)3-4-12-6-11-8(10)5-9(12)13/h3,5-6H,4H2,1-2H3
InChIKeyXSJAUVRXXVNYKY-UHFFFAOYSA-N
XLogP1.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-isopropylpyrimidin-4(3h)-one
CID 114582242
2,6-Dichloro-3-ethyl-4(3h)-pyrimidinone
CID 118483166
3-(3-Chloropropyl)-6-methylpyrimidin-4-one
CID 61224365
3-(2-Chloroethyl)-6-methylpyrimidin-4-one
CID 61224367
3-(3-Chloro-2-methylpropyl)-6-methylpyrimidin-4-one
CID 64232712
3-[(E)-4-chlorobut-2-enyl]pyrimidin-4-one
CID 64682507
3-(4-Chlorobut-2-enyl)-6-methylpyrimidin-4-one
CID 77051704
3-(4-Chlorobut-2-enyl)pyrimidin-4-one
CID 77051708
3-[2-(Chloromethyl)prop-2-enyl]-6-methylpyrimidin-4-one
CID 103065732
3-[2-(Chloromethyl)prop-2-enyl]pyrimidin-4-one
CID 103065785
6-Chloro-3-(3-chloro-2-methylprop-2-enyl)-2-methylpyrimidin-4-one
CID 106439750
6-Chloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439751

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (CID 114582050) is 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is CC(C)=CCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The InChIKey is XSJAUVRXXVNYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-7(2)3-4-12-6-11-8(10)5-9(12)13/h3,5-6H,4H2,1-2H3.
What are the key properties of 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 114582050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).