2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile

C23H23N5O2 — CID 135995124

IUPAC2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2ccccc2Cc2nc(N3CCCCC3)c(C#N)c(=O)[nH]2)cn1
InChIInChI=1S/C23H23N5O2/c1-30-21-10-9-17(15-25-21)18-8-4-3-7-16(18)13-20-26-22(19(14-24)23(29)27-20)28-11-5-2-6-12-28/h3-4,7-10,15H,2,5-6,11-13H2,1H3,(H,26,27,29)
InChIKeyNYKIBBUKCUDSRT-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.29
Rot. Bonds5

About 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile

2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135995124) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135995124
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2ccccc2Cc2nc(N3CCCCC3)c(C#N)c(=O)[nH]2)cn1
InChIInChI=1S/C23H23N5O2/c1-30-21-10-9-17(15-25-21)18-8-4-3-7-16(18)13-20-26-22(19(14-24)23(29)27-20)28-11-5-2-6-12-28/h3-4,7-10,15H,2,5-6,11-13H2,1H3,(H,26,27,29)
InChIKeyNYKIBBUKCUDSRT-UHFFFAOYSA-N
XLogP3.29
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile (CID 135995124) is 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2ccccc2Cc2nc(N3CCCCC3)c(C#N)c(=O)[nH]2)cn1.
What is the InChIKey of 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is NYKIBBUKCUDSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-30-21-10-9-17(15-25-21)18-8-4-3-7-16(18)13-20-26-22(19(14-24)23(29)27-20)28-11-5-2-6-12-28/h3-4,7-10,15H,2,5-6,11-13H2,1H3,(H,26,27,29).
What are the key properties of 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxy-3-pyridinyl)phenyl]methyl]-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135995124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).