2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H11F2N3O — CID 114216764

IUPAC2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C11H11F2N3O/c12-11(13)3-1-2-7(4-11)9-15-6-8(5-14)10(17)16-9/h6-7H,1-4H2,(H,15,16,17)
InChIKeyDQDQHWOTTJOPOV-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.93
Rot. Bonds1

About 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 114216764) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID114216764
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C11H11F2N3O/c12-11(13)3-1-2-7(4-11)9-15-6-8(5-14)10(17)16-9/h6-7H,1-4H2,(H,15,16,17)
InChIKeyDQDQHWOTTJOPOV-UHFFFAOYSA-N
XLogP1.93
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one
CID 114216766
4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one
CID 137010975
2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one
CID 177192130
2-cyclohexyl-5-methyl-1H-pyrimidin-6-one
CID 59473971
2-cyclopentyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 83697528
2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189721
6-oxo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-5-carbonitrile
CID 104189728
2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189729
2-(4-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189777
6-oxo-2-(4-propylcyclohexyl)-1H-pyrimidine-5-carbonitrile
CID 104189778
2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189795
2-(3-ethylcyclopentyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189818

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 114216764) is 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(C2CCCC(F)(F)C2)[nH]c1=O.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DQDQHWOTTJOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-11(13)3-1-2-7(4-11)9-15-6-8(5-14)10(17)16-9/h6-7H,1-4H2,(H,15,16,17).
What are the key properties of 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 239.22 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 114216764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).