1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

C17H19N3O2 — CID 122052513

IUPAC1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccnc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H19N3O2/c1-17(16(21)22)8-10-20(12-17)15-7-9-18-14(19-15)11-13-5-3-2-4-6-13/h2-7,9H,8,10-12H2,1H3,(H,21,22)
InChIKeyRHALRIFQJHCZDV-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.37
Rot. Bonds4

About 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052513) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052513
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccnc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H19N3O2/c1-17(16(21)22)8-10-20(12-17)15-7-9-18-14(19-15)11-13-5-3-2-4-6-13/h2-7,9H,8,10-12H2,1H3,(H,21,22)
InChIKeyRHALRIFQJHCZDV-UHFFFAOYSA-N
XLogP2.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052448
1-(7-fluoroquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052481
2-benzyl-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 136521532
1-(6-bromoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052469
1-(6,7-difluoroquinoxalin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052427
N,3-dimethyl-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 106322389
3-methyl-1-(3-piperidin-1-ylquinoxalin-2-yl)pyrrolidine-3-carboxylic acid
CID 122052354
1-(8-bromoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052480
5-(3-carboxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 122052353
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110
[1-(2-benzylpyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methanol
CID 133454690
1-(2-benzylpyrimidin-4-yl)-3-ethylimidazolidin-4-one
CID 133499793

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052513) is 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccnc(Cc3ccccc3)n2)C1.
What is the InChIKey of 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RHALRIFQJHCZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(16(21)22)8-10-20(12-17)15-7-9-18-14(19-15)11-13-5-3-2-4-6-13/h2-7,9H,8,10-12H2,1H3,(H,21,22).
What are the key properties of 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).