2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid

C18H21N3O2 — CID 56909162

IUPAC2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
SMILESCCCc1cncnc1N1CCC(c2ccccc2C(=O)O)C1
InChIInChI=1S/C18H21N3O2/c1-2-5-13-10-19-12-20-17(13)21-9-8-14(11-21)15-6-3-4-7-16(15)18(22)23/h3-4,6-7,10,12,14H,2,5,8-9,11H2,1H3,(H,22,23)
InChIKeyPWEAALZKTKRMLC-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid

2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid (PubChem CID 56909162) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
PubChem CID56909162
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
SMILESCCCc1cncnc1N1CCC(c2ccccc2C(=O)O)C1
InChIInChI=1S/C18H21N3O2/c1-2-5-13-10-19-12-20-17(13)21-9-8-14(11-21)15-6-3-4-7-16(15)18(22)23/h3-4,6-7,10,12,14H,2,5,8-9,11H2,1H3,(H,22,23)
InChIKeyPWEAALZKTKRMLC-UHFFFAOYSA-N
XLogP3.12
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
CID 95724904
5-propyl-4-[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl]pyrimidine
CID 72908565
(3,4-dimethoxyphenyl)-[(3R)-1-(5-propylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 95502493
4-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-5-propylpyrimidine
CID 95722782
[4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]methanol
CID 114215102
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95709553
2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725244
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
CID 97276902
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid (CID 56909162) is 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid is CCCc1cncnc1N1CCC(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is PWEAALZKTKRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-5-13-10-19-12-20-17(13)21-9-8-14(11-21)15-6-3-4-7-16(15)18(22)23/h3-4,6-7,10,12,14H,2,5,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid?
2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 311.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56909162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).