4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

C27H31N3O3 — CID 110161731

IUPAC4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CCc2nc(N3CCCCC3CCc3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O3/c1-33-23-15-11-21(12-16-23)13-17-25-24(26(31)32)19-28-27(29-25)30-18-6-5-9-22(30)14-10-20-7-3-2-4-8-20/h2-4,7-8,11-12,15-16,19,22H,5-6,9-10,13-14,17-18H2,1H3,(H,31,32)
InChIKeyGJMZUQDBRVOMSS-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.96
Rot. Bonds9

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

4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 110161731) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID110161731
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CCc2nc(N3CCCCC3CCc3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O3/c1-33-23-15-11-21(12-16-23)13-17-25-24(26(31)32)19-28-27(29-25)30-18-6-5-9-22(30)14-10-20-7-3-2-4-8-20/h2-4,7-8,11-12,15-16,19,22H,5-6,9-10,13-14,17-18H2,1H3,(H,31,32)
InChIKeyGJMZUQDBRVOMSS-UHFFFAOYSA-N
XLogP4.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid
CID 110161719
4-phenyl-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110167536
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 132779316
2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161723
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 124957678
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 104690134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 110161731) is 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid is COc1ccc(CCc2nc(N3CCCCC3CCc3ccccc3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is GJMZUQDBRVOMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-33-23-15-11-21(12-16-23)13-17-25-24(26(31)32)19-28-27(29-25)30-18-6-5-9-22(30)14-10-20-7-3-2-4-8-20/h2-4,7-8,11-12,15-16,19,22H,5-6,9-10,13-14,17-18H2,1H3,(H,31,32).
What are the key properties of 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).