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

C8H12ClN3O2 — CID 136970372

IUPAC5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyBWAACHHWRDMQEF-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.61
Rot. Bonds3

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

5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136970372) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136970372
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyBWAACHHWRDMQEF-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

Analyze 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849679
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
5-chloro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870599
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
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901121
5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949435
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957038
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136957041
5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970373
4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970374
5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973594

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one (CID 136970372) is 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)(CO)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is BWAACHHWRDMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)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-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).