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

C8H9ClF2IN3O — CID 136737826

IUPAC4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)F)c1I
InChIInChI=1S/C8H9ClF2IN3O/c9-1-2-15(3-5(10)11)7-6(12)8(16)14-4-13-7/h4-5H,1-3H2,(H,13,14,16)
InChIKeyOLWQBEVBGVBZOA-UHFFFAOYSA-N
MW363.53 g/mol
LogP1.68
Rot. Bonds5

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

4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136737826) has the molecular formula C8H9ClF2IN3O and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136737826
Molecular FormulaC8H9ClF2IN3O
Molecular Weight363.53 g/mol
Exact Mass362.94
IUPAC Name4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)CC(F)F)c1I
InChIInChI=1S/C8H9ClF2IN3O/c9-1-2-15(3-5(10)11)7-6(12)8(16)14-4-13-7/h4-5H,1-3H2,(H,13,14,16)
InChIKeyOLWQBEVBGVBZOA-UHFFFAOYSA-N
XLogP1.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.68
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

5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737827
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
5-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958115
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-iodo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971136
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971137
5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971139

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136737826) is 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)CC(F)F)c1I.
What is the InChIKey of 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OLWQBEVBGVBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2IN3O/c9-1-2-15(3-5(10)11)7-6(12)8(16)14-4-13-7/h4-5H,1-3H2,(H,13,14,16).
What are the key properties of 4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.53 g/mol, XLogP of 1.68, 5 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-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136737826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).