2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid

C27H31N3O2 — CID 110161719

IUPAC2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCC2CCc2ccccc2)nc1CCCc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-26(32)24-20-28-27(29-25(24)16-9-14-21-10-3-1-4-11-21)30-19-8-7-15-23(30)18-17-22-12-5-2-6-13-22/h1-6,10-13,20,23H,7-9,14-19H2,(H,31,32)
InChIKeyCQIFASPAWDFCJL-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.34
Rot. Bonds9

About 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid

2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid (PubChem CID 110161719) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid
PubChem CID110161719
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCC2CCc2ccccc2)nc1CCCc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-26(32)24-20-28-27(29-25(24)16-9-14-21-10-3-1-4-11-21)30-19-8-7-15-23(30)18-17-22-12-5-2-6-13-22/h1-6,10-13,20,23H,7-9,14-19H2,(H,31,32)
InChIKeyCQIFASPAWDFCJL-UHFFFAOYSA-N
XLogP5.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110161731
4-phenyl-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110167536
2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 132779316
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031
2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 104690134
2-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]quinoxaline
CID 97015354
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 22665575
1-phenyl-2-(2-phenylethyl)pyrrolidine
CID 10922989
2-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]pyrimidine
CID 110095085
2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyridine
CID 133377119
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid (CID 110161719) is 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCCC2CCc2ccccc2)nc1CCCc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid?
The InChIKey is CQIFASPAWDFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-26(32)24-20-28-27(29-25(24)16-9-14-21-10-3-1-4-11-21)30-19-8-7-15-23(30)18-17-22-12-5-2-6-13-22/h1-6,10-13,20,23H,7-9,14-19H2,(H,31,32).
What are the key properties of 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid?
2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).