2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

C27H32N4O2 — CID 132779316

IUPAC2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCN(CCCc1nc(N2CCCCC2Cc2ccccc2)ncc1C(=O)O)c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-30(22-13-6-3-7-14-22)17-10-16-25-24(26(32)33)20-28-27(29-25)31-18-9-8-15-23(31)19-21-11-4-2-5-12-21/h2-7,11-14,20,23H,8-10,15-19H2,1H3,(H,32,33)
InChIKeyPBHBXVDOOKQEHI-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.85
Rot. Bonds9

About 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (PubChem CID 132779316) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
PubChem CID132779316
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCN(CCCc1nc(N2CCCCC2Cc2ccccc2)ncc1C(=O)O)c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-30(22-13-6-3-7-14-22)17-10-16-25-24(26(32)33)20-28-27(29-25)31-18-9-8-15-23(31)19-21-11-4-2-5-12-21/h2-7,11-14,20,23H,8-10,15-19H2,1H3,(H,32,33)
InChIKeyPBHBXVDOOKQEHI-UHFFFAOYSA-N
XLogP4.85
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.85
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
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 124957678
4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110161731
2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
CID 175662057
4-phenyl-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110167536
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-(2-benzylpyrrolidin-1-yl)-4,6-dimethylpyrimidine
CID 78848726
2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 97015315
2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 110161737
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
N-benzyl-N-ethyl-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109258347

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (CID 132779316) is 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is CN(CCCc1nc(N2CCCCC2Cc2ccccc2)ncc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The InChIKey is PBHBXVDOOKQEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-30(22-13-6-3-7-14-22)17-10-16-25-24(26(32)33)20-28-27(29-25)31-18-9-8-15-23(31)19-21-11-4-2-5-12-21/h2-7,11-14,20,23H,8-10,15-19H2,1H3,(H,32,33).
What are the key properties of 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylpiperidin-1-yl)-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 132779316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).