5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H14ClN3O2 — CID 114582669

IUPAC5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4,11H2,1-2H3
InChIKeyMXSFHWVKIVURLW-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.64
Rot. Bonds3

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

5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 114582669) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID114582669
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4,11H2,1-2H3
InChIKeyMXSFHWVKIVURLW-UHFFFAOYSA-N
XLogP0.64
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-6-chloro-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036362
6-Chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 114582229
5-Amino-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582460
5-Amino-6-chloro-3-(3-hydroxypropyl)pyrimidin-4-one
CID 114582491
5-Amino-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
CID 114582606
5-Amino-6-chloro-3-(3-hydroxybutyl)pyrimidin-4-one
CID 114582622
5-Amino-6-chloro-3-(3-hydroxy-2-methylpropyl)pyrimidin-4-one
CID 114582675
5-Amino-6-chloro-3-(3-methylbutyl)pyrimidin-4-one
CID 114582681
5-Amino-3-butyl-6-chloropyrimidin-4-one
CID 114582684
5,6-Dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 114583096
6-Chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
CID 114583951
5-Amino-6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 130495502

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 114582669) is 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)(O)CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is MXSFHWVKIVURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4,11H2,1-2H3.
What are the key properties of 5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
5-amino-6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 231.68 g/mol, XLogP of 0.64, 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-hydroxy-3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114582669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).