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

C8H8ClF3IN3O — CID 136737832

IUPAC4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)(F)F)c1I
InChIInChI=1S/C8H8ClF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyZEZDSXTVKZUHLA-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.98
Rot. Bonds4

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

4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136737832) has the molecular formula C8H8ClF3IN3O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136737832
Molecular FormulaC8H8ClF3IN3O
Molecular Weight381.52 g/mol
Exact Mass380.94
IUPAC Name4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)(F)F)c1I
InChIInChI=1S/C8H8ClF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyZEZDSXTVKZUHLA-UHFFFAOYSA-N
XLogP1.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
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
3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
CID 107490714
4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971985
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
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971962
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
CID 107490693
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136737832) is 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)CC(F)(F)F)c1I.
What is the InChIKey of 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZEZDSXTVKZUHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3IN3O/c9-1-2-16(3-8(10,11)12)6-5(13)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17).
What are the key properties of 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 381.52 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).