5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one

C8H12ClN3O2 — CID 114582622

IUPAC5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one
SMILESCC(O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H12ClN3O2/c1-5(13)2-3-12-4-11-7(9)6(10)8(12)14/h4-5,13H,2-3,10H2,1H3
InChIKeyKKZQMHGLHMJQKN-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.25
Rot. Bonds3

About 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one

5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one (PubChem CID 114582622) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one
PubChem CID114582622
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one
SMILESCC(O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H12ClN3O2/c1-5(13)2-3-12-4-11-7(9)6(10)8(12)14/h4-5,13H,2-3,10H2,1H3
InChIKeyKKZQMHGLHMJQKN-UHFFFAOYSA-N
XLogP0.25
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one (CID 114582622) is 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one is CC(O)CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one?
The InChIKey is KKZQMHGLHMJQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5(13)2-3-12-4-11-7(9)6(10)8(12)14/h4-5,13H,2-3,10H2,1H3.
What are the key properties of 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one?
5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one has a molecular weight of 217.66 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one is sourced from PubChem (CID 114582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).