3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile

C17H19N5O2 — CID 141182440

IUPAC3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)cc(N3CCCC(N)C3)[nH]c2=O)c1
InChIInChI=1S/C17H19N5O2/c18-9-12-3-1-4-13(7-12)10-22-16(23)8-15(20-17(22)24)21-6-2-5-14(19)11-21/h1,3-4,7-8,14H,2,5-6,10-11,19H2,(H,20,24)
InChIKeyHNAUAKUNVGSKAF-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.38
Rot. Bonds3

About 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile

3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 141182440) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
PubChem CID141182440
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)cc(N3CCCC(N)C3)[nH]c2=O)c1
InChIInChI=1S/C17H19N5O2/c18-9-12-3-1-4-13(7-12)10-22-16(23)8-15(20-17(22)24)21-6-2-5-14(19)11-21/h1,3-4,7-8,14H,2,5-6,10-11,19H2,(H,20,24)
InChIKeyHNAUAKUNVGSKAF-UHFFFAOYSA-N
XLogP0.38
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile (CID 141182440) is 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(=O)cc(N3CCCC(N)C3)[nH]c2=O)c1.
What is the InChIKey of 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is HNAUAKUNVGSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c18-9-12-3-1-4-13(7-12)10-22-16(23)8-15(20-17(22)24)21-6-2-5-14(19)11-21/h1,3-4,7-8,14H,2,5-6,10-11,19H2,(H,20,24).
What are the key properties of 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile?
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 141182440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).