5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

C8H12ClN3O2 — CID 136976063

IUPAC5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-8(2,14)3-10-6-5(9)7(13)12-4-11-6/h4,14H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyKJIRXVDBIJCAGY-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.61
Rot. Bonds3

About 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136976063) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136976063
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-8(2,14)3-10-6-5(9)7(13)12-4-11-6/h4,14H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyKJIRXVDBIJCAGY-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805782
5-chloro-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819393
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-1H-pyrimidin-6-one
CID 136857373
5-chloro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864254
5-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136869198
5-chloro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870599
5-chloro-4-[(2-ethoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136954500
4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956750
4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136957981
5-chloro-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973512
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (CID 136976063) is 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is CC(C)(O)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is KJIRXVDBIJCAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(2,14)3-10-6-5(9)7(13)12-4-11-6/h4,14H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 217.66 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).