4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C19H18FN5O — CID 118483218

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESC#Cc1c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)n(C)c1=O
InChIInChI=1S/C19H18FN5O/c1-3-15-17(12-4-5-13(11-21)16(20)10-12)23-19(24(2)18(15)26)25-8-6-14(22)7-9-25/h1,4-5,10,14H,6-9,22H2,2H3
InChIKeyRDCPFQCFVJHYEW-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.37
Rot. Bonds2

About 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483218) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483218
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESC#Cc1c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)n(C)c1=O
InChIInChI=1S/C19H18FN5O/c1-3-15-17(12-4-5-13(11-21)16(20)10-12)23-19(24(2)18(15)26)25-8-6-14(22)7-9-25/h1,4-5,10,14H,6-9,22H2,2H3
InChIKeyRDCPFQCFVJHYEW-UHFFFAOYSA-N
XLogP1.37
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483218) is 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is C#Cc1c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)n(C)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is RDCPFQCFVJHYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-3-15-17(12-4-5-13(11-21)16(20)10-12)23-19(24(2)18(15)26)25-8-6-14(22)7-9-25/h1,4-5,10,14H,6-9,22H2,2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 351.39 g/mol, XLogP of 1.37, 2 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)-5-ethynyl-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).