4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide

C21H22N4O2 — CID 146072727

IUPAC4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCC#CC(=O)N1CCC(c2nc(C)ncc2C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c1-3-7-19(26)25-12-10-16(11-13-25)20-18(14-22-15(2)23-20)21(27)24-17-8-5-4-6-9-17/h4-6,8-9,14,16H,10-13H2,1-2H3,(H,24,27)
InChIKeyOHXMIFLZDVLEBC-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.77
Rot. Bonds3

About 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide

4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 146072727) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide
PubChem CID146072727
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCC#CC(=O)N1CCC(c2nc(C)ncc2C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c1-3-7-19(26)25-12-10-16(11-13-25)20-18(14-22-15(2)23-20)21(27)24-17-8-5-4-6-9-17/h4-6,8-9,14,16H,10-13H2,1-2H3,(H,24,27)
InChIKeyOHXMIFLZDVLEBC-UHFFFAOYSA-N
XLogP2.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-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-(1-benzoylpiperidin-4-yl)-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639563
4-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 129361212
4-cyclopropyl-2-methyl-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine-5-carboxamide
CID 154839096
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378423
4-[1-[3-(4-chlorophenyl)propanoyl]pyrrolidin-2-yl]-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 155982964
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088672
4-cyclopropyl-N-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]-2-methylpyrimidine-5-carboxamide
CID 129480454
4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
CID 90101594
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378041
2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-6-methyl-N-phenylpyridine-3-carboxamide
CID 46044675
[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
CID 118378203
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950

Frequently Asked Questions

What is the IUPAC name of 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide (CID 146072727) is 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide is CC#CC(=O)N1CCC(c2nc(C)ncc2C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is OHXMIFLZDVLEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-7-19(26)25-12-10-16(11-13-25)20-18(14-22-15(2)23-20)21(27)24-17-8-5-4-6-9-17/h4-6,8-9,14,16H,10-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide?
4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 146072727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).