2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile

C24H25N5O2 — CID 11258527

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1ccccc1-c1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C24H25N5O2/c1-31-22-11-5-4-10-20(22)21-14-27-24(28-12-6-9-19(26)16-28)29(23(21)30)15-18-8-3-2-7-17(18)13-25/h2-5,7-8,10-11,14,19H,6,9,12,15-16,26H2,1H3/t19-/m1/s1
InChIKeyQLZHWZWLQAFWAT-LJQANCHMSA-N
MW415.50 g/mol
LogP2.77
Rot. Bonds5

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11258527) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11258527
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1ccccc1-c1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C24H25N5O2/c1-31-22-11-5-4-10-20(22)21-14-27-24(28-12-6-9-19(26)16-28)29(23(21)30)15-18-8-3-2-7-17(18)13-25/h2-5,7-8,10-11,14,19H,6,9,12,15-16,26H2,1H3/t19-/m1/s1
InChIKeyQLZHWZWLQAFWAT-LJQANCHMSA-N
XLogP2.77
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11258527) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile is COc1ccccc1-c1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is QLZHWZWLQAFWAT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-31-22-11-5-4-10-20(22)21-14-27-24(28-12-6-9-19(26)16-28)29(23(21)30)15-18-8-3-2-7-17(18)13-25/h2-5,7-8,10-11,14,19H,6,9,12,15-16,26H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11258527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).