4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one

C9H15N3O2 — CID 136956911

IUPAC4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(CCO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2/c1-7(2-3-13)5-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14)
InChIKeyPXXJPGBBEVEAJC-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.20
Rot. Bonds5

About 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one

4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956911) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136956911
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(CCO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2/c1-7(2-3-13)5-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14)
InChIKeyPXXJPGBBEVEAJC-UHFFFAOYSA-N
XLogP0.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (CID 136956911) is 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is CC(CCO)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PXXJPGBBEVEAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2-3-13)5-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 197.24 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).