4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one

C13H17F2IN2O2 — CID 136842483

IUPAC4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H17F2IN2O2/c14-9(15)7-20-6-5-10-17-12(8-3-1-2-4-8)11(16)13(19)18-10/h8-9H,1-7H2,(H,17,18,19)
InChIKeyLHBGBMOFGHMQHA-UHFFFAOYSA-N
MW398.19 g/mol
LogP2.86
Rot. Bonds6

About 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one

4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136842483) has the molecular formula C13H17F2IN2O2 and a molecular weight of 398.19 g/mol. Its IUPAC name is 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136842483
Molecular FormulaC13H17F2IN2O2
Molecular Weight398.19 g/mol
Exact Mass398.03
IUPAC Name4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H17F2IN2O2/c14-9(15)7-20-6-5-10-17-12(8-3-1-2-4-8)11(16)13(19)18-10/h8-9H,1-7H2,(H,17,18,19)
InChIKeyLHBGBMOFGHMQHA-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842453
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842462
5-iodo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842463
4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842469
4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842470
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842473
5-iodo-4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842474
4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842479
4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842480
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one (CID 136842483) is 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LHBGBMOFGHMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2IN2O2/c14-9(15)7-20-6-5-10-17-12(8-3-1-2-4-8)11(16)13(19)18-10/h8-9H,1-7H2,(H,17,18,19).
What are the key properties of 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one?
4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.19 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136842483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).