4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H9F3IN3O2 — CID 136737805

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)(F)F)c1I
InChIInChI=1S/C8H9F3IN3O2/c9-8(10,11)3-15(1-2-16)6-5(12)7(17)14-4-13-6/h4,16H,1-3H2,(H,13,14,17)
InChIKeyKWFAARVDDOKFAM-UHFFFAOYSA-N
MW363.08 g/mol
LogP0.74
Rot. Bonds4

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136737805) has the molecular formula C8H9F3IN3O2 and a molecular weight of 363.08 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136737805
Molecular FormulaC8H9F3IN3O2
Molecular Weight363.08 g/mol
Exact Mass362.97
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)(F)F)c1I
InChIInChI=1S/C8H9F3IN3O2/c9-8(10,11)3-15(1-2-16)6-5(12)7(17)14-4-13-6/h4,16H,1-3H2,(H,13,14,17)
InChIKeyKWFAARVDDOKFAM-UHFFFAOYSA-N
XLogP0.74
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)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-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
4-[5-hydroxypentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136766324
4-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136978684
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
2-[(3-methylpyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484362
4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971985
5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
CID 136979824
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
2-[(5-chloropyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484369

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136737805) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC(F)(F)F)c1I.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KWFAARVDDOKFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O2/c9-8(10,11)3-15(1-2-16)6-5(12)7(17)14-4-13-6/h4,16H,1-3H2,(H,13,14,17).
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.08 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136737805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).