N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide

C21H28N4O — CID 655557

IUPACN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide
SMILESCc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-14-17(2)24-21(23-16)25-12-10-19(11-13-25)15-22-20(26)9-8-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3,(H,22,26)
InChIKeyCQJGWHPBQJCLIT-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.06
Rot. Bonds6

About N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide

N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide (PubChem CID 655557) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide
PubChem CID655557
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide
SMILESCc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-14-17(2)24-21(23-16)25-12-10-19(11-13-25)15-22-20(26)9-8-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3,(H,22,26)
InChIKeyCQJGWHPBQJCLIT-UHFFFAOYSA-N
XLogP3.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide (CID 655557) is N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide is Cc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1.
What is the InChIKey of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide?
The InChIKey is CQJGWHPBQJCLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-14-17(2)24-21(23-16)25-12-10-19(11-13-25)15-22-20(26)9-8-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3,(H,22,26).
What are the key properties of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide?
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide has a molecular weight of 352.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 655557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).