2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

C17H19N5O2 — CID 11278798

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O2/c18-9-12-4-1-2-5-13(12)10-22-16(8-15(23)20-17(22)24)21-7-3-6-14(19)11-21/h1-2,4-5,8,14H,3,6-7,10-11,19H2,(H,20,23,24)/t14-/m1/s1
InChIKeyKYXUNUKTHMZSLE-CQSZACIVSA-N
MW325.37 g/mol
LogP0.38
Rot. Bonds3

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11278798) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11278798
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O2/c18-9-12-4-1-2-5-13(12)10-22-16(8-15(23)20-17(22)24)21-7-3-6-14(19)11-21/h1-2,4-5,8,14H,3,6-7,10-11,19H2,(H,20,23,24)/t14-/m1/s1
InChIKeyKYXUNUKTHMZSLE-CQSZACIVSA-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

Analyze 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

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2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
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2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
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2-[2-(3-(R)-Amino-piperidin-1-yl)-5-prop-1-ynyl-6-oxo-6H-pyrimidin-1-ylmethyl]-benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 11278798) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is KYXUNUKTHMZSLE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5O2/c18-9-12-4-1-2-5-13(12)10-22-16(8-15(23)20-17(22)24)21-7-3-6-14(19)11-21/h1-2,4-5,8,14H,3,6-7,10-11,19H2,(H,20,23,24)/t14-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-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 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11278798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).