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

C12H14F3IN2O2 — CID 136890464

IUPAC4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C12H14F3IN2O2/c13-12(14,15)6-20-5-8-17-10(7-3-1-2-4-7)9(16)11(19)18-8/h7H,1-6H2,(H,17,18,19)
InChIKeyIYKDEHQVYKYJOE-UHFFFAOYSA-N
MW402.15 g/mol
LogP3.11
Rot. Bonds4

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

4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890464) has the molecular formula C12H14F3IN2O2 and a molecular weight of 402.15 g/mol. Its IUPAC name is 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890464
Molecular FormulaC12H14F3IN2O2
Molecular Weight402.15 g/mol
Exact Mass402.01
IUPAC Name4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C12H14F3IN2O2/c13-12(14,15)6-20-5-8-17-10(7-3-1-2-4-7)9(16)11(19)18-8/h7H,1-6H2,(H,17,18,19)
InChIKeyIYKDEHQVYKYJOE-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136729816
4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729866
4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842483
4-cyclopentyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842484
5-iodo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890434
5-iodo-4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890435
5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890446
5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890447
4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890453
5-iodo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890456
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890457
4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890461

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890464) is 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is IYKDEHQVYKYJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IN2O2/c13-12(14,15)6-20-5-8-17-10(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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 402.15 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).