4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C11H12F3IN2O — CID 136729816

IUPAC4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C11H12F3IN2O/c12-11(13,14)5-7-16-9(6-3-1-2-4-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18)
InChIKeyVFFZSBZDAATEEV-UHFFFAOYSA-N
MW372.13 g/mol
LogP3.14
Rot. Bonds2

About 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 136729816) has the molecular formula C11H12F3IN2O and a molecular weight of 372.13 g/mol. Its IUPAC name is 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID136729816
Molecular FormulaC11H12F3IN2O
Molecular Weight372.13 g/mol
Exact Mass371.99
IUPAC Name4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C11H12F3IN2O/c12-11(13,14)5-7-16-9(6-3-1-2-4-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18)
InChIKeyVFFZSBZDAATEEV-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopentyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 136509765
5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136226037
2-cyclopentyl-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228883
5-iodo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256393
4-cyclopropyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256827
5-iodo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288747
5-iodo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288758
4-cyclopropyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288774
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298534
5-iodo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298697
4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729542
5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136729659

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 136729816) is 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC(F)(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is VFFZSBZDAATEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2O/c12-11(13,14)5-7-16-9(6-3-1-2-4-6)8(15)10(18)17-7/h6H,1-5H2,(H,16,17,18).
What are the key properties of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 372.13 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136729816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).