2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide

C26H28N4O3 — CID 92639400

IUPAC2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@H]3CCCN(C(=O)c4ccccc4)C3)nc2C)c1
InChIInChI=1S/C26H28N4O3/c1-18-23(25(31)28-15-19-8-6-12-22(14-19)33-2)16-27-24(29-18)21-11-7-13-30(17-21)26(32)20-9-4-3-5-10-20/h3-6,8-10,12,14,16,21H,7,11,13,15,17H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyJRPHBNOXRGQFHU-NRFANRHFSA-N
MW444.54 g/mol
LogP3.74
Rot. Bonds6

About 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide

2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92639400) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID92639400
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@H]3CCCN(C(=O)c4ccccc4)C3)nc2C)c1
InChIInChI=1S/C26H28N4O3/c1-18-23(25(31)28-15-19-8-6-12-22(14-19)33-2)16-27-24(29-18)21-11-7-13-30(17-21)26(32)20-9-4-3-5-10-20/h3-6,8-10,12,14,16,21H,7,11,13,15,17H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyJRPHBNOXRGQFHU-NRFANRHFSA-N
XLogP3.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3R)-1-(cyclopentanecarbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639401
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248020
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388
N-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110249022
N-[(3-methoxyphenyl)methyl]-2-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 129361149
N-benzyl-4-methyl-2-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639417
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960829
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
N-benzyl-4-methyl-2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248006
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639593

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide (CID 92639400) is 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cnc([C@H]3CCCN(C(=O)c4ccccc4)C3)nc2C)c1.
What is the InChIKey of 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is JRPHBNOXRGQFHU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-23(25(31)28-15-19-8-6-12-22(14-19)33-2)16-27-24(29-18)21-11-7-13-30(17-21)26(32)20-9-4-3-5-10-20/h3-6,8-10,12,14,16,21H,7,11,13,15,17H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).