4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C12H14F3IN2O — CID 136729866

IUPAC4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C12H14F3IN2O/c13-12(14,15)6-5-8-17-10(7-3-1-2-4-7)9(16)11(19)18-8/h7H,1-6H2,(H,17,18,19)
InChIKeyLOVIKHJWKSELLH-UHFFFAOYSA-N
MW386.16 g/mol
LogP3.53
Rot. Bonds3

About 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 136729866) has the molecular formula C12H14F3IN2O and a molecular weight of 386.16 g/mol. Its IUPAC name is 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID136729866
Molecular FormulaC12H14F3IN2O
Molecular Weight386.16 g/mol
Exact Mass386.01
IUPAC Name4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C12H14F3IN2O/c13-12(14,15)6-5-8-17-10(7-3-1-2-4-7)9(16)11(19)18-8/h7H,1-6H2,(H,17,18,19)
InChIKeyLOVIKHJWKSELLH-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.53
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-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 136729866) is 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is LOVIKHJWKSELLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IN2O/c13-12(14,15)6-5-8-17-10(7-3-1-2-4-7)9(16)11(19)18-8/h7H,1-6H2,(H,17,18,19).
What are the key properties of 4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 386.16 g/mol, XLogP of 3.53, 3 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-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).