4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one

C9H15N3O2 — CID 136949431

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2/c1-6(2)7(4-13)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14)/t7-/m1/s1
InChIKeyPHOKZPAHLTUEIV-SSDOTTSWSA-N
MW197.24 g/mol
LogP0.20
Rot. Bonds4

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136949431) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136949431
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2/c1-6(2)7(4-13)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14)/t7-/m1/s1
InChIKeyPHOKZPAHLTUEIV-SSDOTTSWSA-N
XLogP0.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

6-((2-Hydroxyethyl)amino)pyrimidin-4(1H)-one
CID 136271513
2-Amino-6-(1-hydroxypropan-2-ylamino)-3-methylpyrimidin-4-one
CID 130611731
4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135453817
4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703837
4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772474
4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817758
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824090
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847961
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847970
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857355
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864252
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866839

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one (CID 136949431) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one is CC(C)[C@@H](CO)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is PHOKZPAHLTUEIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(2)7(4-13)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14)/t7-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 197.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136949431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).