4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide

C28H31ClN4O2 — CID 118378424

IUPAC4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H31ClN4O2/c1-18-12-19(2)14-21(13-18)16-31-28(35)24-17-30-20(3)32-27(24)22-8-10-33(11-9-22)26(34)15-23-6-4-5-7-25(23)29/h4-7,12-14,17,22H,8-11,15-16H2,1-3H3,(H,31,35)
InChIKeyCRQSHJGENITXSY-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.93
Rot. Bonds6

About 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide

4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 118378424) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
PubChem CID118378424
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H31ClN4O2/c1-18-12-19(2)14-21(13-18)16-31-28(35)24-17-30-20(3)32-27(24)22-8-10-33(11-9-22)26(34)15-23-6-4-5-7-25(23)29/h4-7,12-14,17,22H,8-11,15-16H2,1-3H3,(H,31,35)
InChIKeyCRQSHJGENITXSY-UHFFFAOYSA-N
XLogP4.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378423
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378041
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 90100969
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
CID 118377966
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
CID 90100474
N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378425
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide (CID 118378424) is 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is CRQSHJGENITXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-18-12-19(2)14-21(13-18)16-31-28(35)24-17-30-20(3)32-27(24)22-8-10-33(11-9-22)26(34)15-23-6-4-5-7-25(23)29/h4-7,12-14,17,22H,8-11,15-16H2,1-3H3,(H,31,35).
What are the key properties of 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).