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

C10H13ClN2O — CID 114581827

IUPAC6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C10H13ClN2O/c1-7(2)4-5-13-8(3)12-9(11)6-10(13)14/h6H,1,4-5H2,2-3H3
InChIKeyQLAYKLHWANTHBV-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.17
Rot. Bonds3

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

6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one (PubChem CID 114581827) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one
PubChem CID114581827
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C10H13ClN2O/c1-7(2)4-5-13-8(3)12-9(11)6-10(13)14/h6H,1,4-5H2,2-3H3
InChIKeyQLAYKLHWANTHBV-UHFFFAOYSA-N
XLogP2.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one (CID 114581827) is 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one is C=C(C)CCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The InChIKey is QLAYKLHWANTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-7(2)4-5-13-8(3)12-9(11)6-10(13)14/h6H,1,4-5H2,2-3H3.
What are the key properties of 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one?
6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one has a molecular weight of 212.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one is sourced from PubChem (CID 114581827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).