2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one

C16H23F2N3O — CID 169149090

IUPAC2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(C2CCN(C3CCC(F)(F)CC3)C2)[nH]c1=O
InChIInChI=1S/C16H23F2N3O/c1-2-11-9-19-14(20-15(11)22)12-5-8-21(10-12)13-3-6-16(17,18)7-4-13/h9,12-13H,2-8,10H2,1H3,(H,19,20,22)
InChIKeyVLANBPPPUNVANE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one

2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 169149090) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID169149090
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(C2CCN(C3CCC(F)(F)CC3)C2)[nH]c1=O
InChIInChI=1S/C16H23F2N3O/c1-2-11-9-19-14(20-15(11)22)12-5-8-21(10-12)13-3-6-16(17,18)7-4-13/h9,12-13H,2-8,10H2,1H3,(H,19,20,22)
InChIKeyVLANBPPPUNVANE-UHFFFAOYSA-N
XLogP2.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one (CID 169149090) is 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one is CCc1cnc(C2CCN(C3CCC(F)(F)CC3)C2)[nH]c1=O.
What is the InChIKey of 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is VLANBPPPUNVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-2-11-9-19-14(20-15(11)22)12-5-8-21(10-12)13-3-6-16(17,18)7-4-13/h9,12-13H,2-8,10H2,1H3,(H,19,20,22).
What are the key properties of 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one?
2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 311.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169149090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).