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

C9H14ClN3O2 — CID 136949435

IUPAC5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1
InChIKeyWMUJNJFDPHTAPI-ZCFIWIBFSA-N
MW231.68 g/mol
LogP0.85
Rot. Bonds4

About 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136949435) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136949435
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1
InChIKeyWMUJNJFDPHTAPI-ZCFIWIBFSA-N
XLogP0.85
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[[(2R)-1-hydroxybutan-2-yl]amino]-1H-pyrimidin-6-one
CID 133630354
5-chloro-2-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 133662405
5-chloro-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703834
5-chloro-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772470
5-chloro-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817760
5-chloro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847969
5-chloro-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847979
5-chloro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849679
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857357
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870611
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871932

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one (CID 136949435) is 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one is CC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is WMUJNJFDPHTAPI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1.
What are the key properties of 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136949435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).