2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H16F2N2O — CID 137010978

IUPAC2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCC(F)(F)C2)nc2c1CCC2
InChIInChI=1S/C13H16F2N2O/c14-13(15)6-2-3-8(7-13)11-16-10-5-1-4-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18)
InChIKeyHQUXEPIZZPPKAN-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.55
Rot. Bonds1

About 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137010978) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137010978
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCC(F)(F)C2)nc2c1CCC2
InChIInChI=1S/C13H16F2N2O/c14-13(15)6-2-3-8(7-13)11-16-10-5-1-4-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18)
InChIKeyHQUXEPIZZPPKAN-UHFFFAOYSA-N
XLogP2.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941583
2-iodo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136981066
6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one
CID 137230504
2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696313
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
7-(cyclohexylmethyl)-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865778
2-(4-propan-2-ylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696365
N-cyclopentyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684138
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-(3-aminopiperidin-1-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136920533
cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate
CID 158335708
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137010978) is 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(C2CCCC(F)(F)C2)nc2c1CCC2.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is HQUXEPIZZPPKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-13(15)6-2-3-8(7-13)11-16-10-5-1-4-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 254.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137010978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).