4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C13H16F4N2O2 — CID 136890461

IUPAC4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCC2)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9(5-11(20)19-10)8-3-1-2-4-8/h5,8,12H,1-4,6-7H2,(H,18,19,20)
InChIKeyKDQDDQYTIVHHJZ-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.84
Rot. Bonds6

About 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890461) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890461
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCC2)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9(5-11(20)19-10)8-3-1-2-4-8/h5,8,12H,1-4,6-7H2,(H,18,19,20)
InChIKeyKDQDDQYTIVHHJZ-UHFFFAOYSA-N
XLogP2.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422
4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890458
4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890462
5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890463
4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890464
4-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136967814
4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136967820
4-cyclopentyl-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 136729406

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890461) is 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is O=c1cc(C2CCCC2)nc(COCC(F)(F)C(F)F)[nH]1.
What is the InChIKey of 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is KDQDDQYTIVHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c14-12(15)13(16,17)7-21-6-10-18-9(5-11(20)19-10)8-3-1-2-4-8/h5,8,12H,1-4,6-7H2,(H,18,19,20).
What are the key properties of 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 308.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).