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

C17H18FN5O — CID 118483194

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O
InChIInChI=1S/C17H18FN5O/c1-22-16(24)9-15(11-2-3-12(10-19)14(18)8-11)21-17(22)23-6-4-13(20)5-7-23/h2-3,8-9,13H,4-7,20H2,1H3
InChIKeySNUBSDVPKFGNFQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.39
Rot. Bonds2

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

4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483194) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483194
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O
InChIInChI=1S/C17H18FN5O/c1-22-16(24)9-15(11-2-3-12(10-19)14(18)8-11)21-17(22)23-6-4-13(20)5-7-23/h2-3,8-9,13H,4-7,20H2,1H3
InChIKeySNUBSDVPKFGNFQ-UHFFFAOYSA-N
XLogP1.39
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483194) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)cc1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is SNUBSDVPKFGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-22-16(24)9-15(11-2-3-12(10-19)14(18)8-11)21-17(22)23-6-4-13(20)5-7-23/h2-3,8-9,13H,4-7,20H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 327.36 g/mol, XLogP of 1.39, 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)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).