4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C18H20FN5O — CID 118483190

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O
InChIInChI=1S/C18H20FN5O/c1-2-24-17(25)10-16(12-3-4-13(11-20)15(19)9-12)22-18(24)23-7-5-14(21)6-8-23/h3-4,9-10,14H,2,5-8,21H2,1H3
InChIKeyFCIIBJHZKYHVEI-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.87
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483190) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483190
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O
InChIInChI=1S/C18H20FN5O/c1-2-24-17(25)10-16(12-3-4-13(11-20)15(19)9-12)22-18(24)23-7-5-14(21)6-8-23/h3-4,9-10,14H,2,5-8,21H2,1H3
InChIKeyFCIIBJHZKYHVEI-UHFFFAOYSA-N
XLogP1.87
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11028066, Example 47
CID 118610149
4-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457
2-[2-(3-(r)-Aminopiperidin-1-yl)-4,5-dimethyl-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11348315
2-[2-(3-(R)-Amino-piperidin-1-yl)-6-oxo-6H-pyrimidin-1-ylmethyl]-benzonitrile
CID 11392716
2[2-(3-(R)-Aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxo-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11418204
US10023543, Example 1
CID 92044509
US11028066, Example 48
CID 118610184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483190) is 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is FCIIBJHZKYHVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-2-24-17(25)10-16(12-3-4-13(11-20)15(19)9-12)22-18(24)23-7-5-14(21)6-8-23/h3-4,9-10,14H,2,5-8,21H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 341.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-1-ethyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).