3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C16H18N4O2 — CID 122052385

IUPAC3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C)(C(=O)O)C2)nc(-c2ccncc2)n1
InChIInChI=1S/C16H18N4O2/c1-11-9-13(20-8-5-16(2,10-20)15(21)22)19-14(18-11)12-3-6-17-7-4-12/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,21,22)
InChIKeyXIAMMKRKJBVYOL-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.15
Rot. Bonds3

About 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122052385) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122052385
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C)(C(=O)O)C2)nc(-c2ccncc2)n1
InChIInChI=1S/C16H18N4O2/c1-11-9-13(20-8-5-16(2,10-20)15(21)22)19-14(18-11)12-3-6-17-7-4-12/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,21,22)
InChIKeyXIAMMKRKJBVYOL-UHFFFAOYSA-N
XLogP2.15
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 122052385) is 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is Cc1cc(N2CCC(C)(C(=O)O)C2)nc(-c2ccncc2)n1.
What is the InChIKey of 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is XIAMMKRKJBVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-9-13(20-8-5-16(2,10-20)15(21)22)19-14(18-11)12-3-6-17-7-4-12/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).