4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C18H16FN5O — CID 135995066

IUPAC4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCC(C#N)CC2)nc(Cc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H16FN5O/c19-15-4-2-1-3-13(15)9-16-22-17(14(11-21)18(25)23-16)24-7-5-12(10-20)6-8-24/h1-4,12H,5-9H2,(H,22,23,25)
InChIKeyZTFVJOHPICPMCR-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.11
Rot. Bonds3

About 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135995066) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135995066
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCC(C#N)CC2)nc(Cc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H16FN5O/c19-15-4-2-1-3-13(15)9-16-22-17(14(11-21)18(25)23-16)24-7-5-12(10-20)6-8-24/h1-4,12H,5-9H2,(H,22,23,25)
InChIKeyZTFVJOHPICPMCR-UHFFFAOYSA-N
XLogP2.11
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135995066) is 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(N2CCC(C#N)CC2)nc(Cc2ccccc2F)[nH]c1=O.
What is the InChIKey of 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZTFVJOHPICPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-15-4-2-1-3-13(15)9-16-22-17(14(11-21)18(25)23-16)24-7-5-12(10-20)6-8-24/h1-4,12H,5-9H2,(H,22,23,25).
What are the key properties of 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanopiperidin-1-yl)-2-[(2-fluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135995066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).