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

C9H12ClN3O — CID 114582489

IUPAC5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H12ClN3O/c1-6(2)3-4-13-5-12-8(10)7(11)9(13)14/h3,5H,4,11H2,1-2H3
InChIKeyIOSPZLSHDZENQW-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.45
Rot. Bonds2

About 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one

5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (PubChem CID 114582489) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
PubChem CID114582489
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H12ClN3O/c1-6(2)3-4-13-5-12-8(10)7(11)9(13)14/h3,5H,4,11H2,1-2H3
InChIKeyIOSPZLSHDZENQW-UHFFFAOYSA-N
XLogP1.45
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (CID 114582489) is 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is CC(C)=CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The InChIKey is IOSPZLSHDZENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-6(2)3-4-13-5-12-8(10)7(11)9(13)14/h3,5H,4,11H2,1-2H3.
What are the key properties of 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one has a molecular weight of 213.67 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 114582489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).