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

C28H34N4O — CID 118378041

IUPACN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C28H34N4O/c1-20-15-21(2)17-24(16-20)18-30-28(33)26-19-29-22(3)31-27(26)25-10-13-32(14-11-25)12-9-23-7-5-4-6-8-23/h4-8,15-17,19,25H,9-14,18H2,1-3H3,(H,30,33)
InChIKeyVJGFIFMQXGOLNW-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.75
Rot. Bonds7

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

N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 118378041) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID118378041
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C28H34N4O/c1-20-15-21(2)17-24(16-20)18-30-28(33)26-19-29-22(3)31-27(26)25-10-13-32(14-11-25)12-9-23-7-5-4-6-8-23/h4-8,15-17,19,25H,9-14,18H2,1-3H3,(H,30,33)
InChIKeyVJGFIFMQXGOLNW-UHFFFAOYSA-N
XLogP4.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide (CID 118378041) is N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is VJGFIFMQXGOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-20-15-21(2)17-24(16-20)18-30-28(33)26-19-29-22(3)31-27(26)25-10-13-32(14-11-25)12-9-23-7-5-4-6-8-23/h4-8,15-17,19,25H,9-14,18H2,1-3H3,(H,30,33).
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118378041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).