N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide

C27H31N5O2 — CID 118377950

IUPACN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccn3)CC2)c1
InChIInChI=1S/C27H31N5O2/c1-18-12-19(2)14-21(13-18)16-30-27(34)24-17-29-20(3)31-26(24)22-7-10-32(11-8-22)25(33)15-23-6-4-5-9-28-23/h4-6,9,12-14,17,22H,7-8,10-11,15-16H2,1-3H3,(H,30,34)
InChIKeyQUTMRYFZMXALSJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.68
Rot. Bonds6

About N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide

N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 118377950) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID118377950
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccn3)CC2)c1
InChIInChI=1S/C27H31N5O2/c1-18-12-19(2)14-21(13-18)16-30-27(34)24-17-29-20(3)31-26(24)22-7-10-32(11-8-22)25(33)15-23-6-4-5-9-28-23/h4-6,9,12-14,17,22H,7-8,10-11,15-16H2,1-3H3,(H,30,34)
InChIKeyQUTMRYFZMXALSJ-UHFFFAOYSA-N
XLogP3.68
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378424
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-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 90100969
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
1-[4-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 92636040
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
CID 118377966

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide (CID 118377950) is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccccn3)CC2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is QUTMRYFZMXALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-12-19(2)14-21(13-18)16-30-27(34)24-17-29-20(3)31-26(24)22-7-10-32(11-8-22)25(33)15-23-6-4-5-9-28-23/h4-6,9,12-14,17,22H,7-8,10-11,15-16H2,1-3H3,(H,30,34).
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide?
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).