4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one

C12H12IN3O2 — CID 136956079

IUPAC4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)c2ccccc2)c1I
InChIInChI=1S/C12H12IN3O2/c13-10-11(15-7-16-12(10)18)14-6-9(17)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H2,14,15,16,18)
InChIKeyPKUPFEZUCVJUEQ-UHFFFAOYSA-N
MW357.15 g/mol
LogP1.52
Rot. Bonds4

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

4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956079) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956079
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)c2ccccc2)c1I
InChIInChI=1S/C12H12IN3O2/c13-10-11(15-7-16-12(10)18)14-6-9(17)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H2,14,15,16,18)
InChIKeyPKUPFEZUCVJUEQ-UHFFFAOYSA-N
XLogP1.52
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-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

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971924
2-[(2-chloro-7H-purin-6-yl)amino]-1-phenylethanol
CID 104697491
4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137008406
5-iodo-4-[(2-oxo-2-piperidin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136957096
2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80778733
(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethanol
CID 93317181
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
N-cyclopropyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetamide
CID 136956133
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956079) is 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)c2ccccc2)c1I.
What is the InChIKey of 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PKUPFEZUCVJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c13-10-11(15-7-16-12(10)18)14-6-9(17)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H2,14,15,16,18).
What are the key properties of 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 357.15 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).