1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid

C14H16N4O2 — CID 118739782

IUPAC1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2cnc(N3CCCC3)nc2)cc1C(=O)O
InChIInChI=1S/C14H16N4O2/c1-17-9-10(6-12(17)13(19)20)11-7-15-14(16-8-11)18-4-2-3-5-18/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyPCNWBXUMSTWDHD-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.78
Rot. Bonds3

About 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid

1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid (PubChem CID 118739782) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid
PubChem CID118739782
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2cnc(N3CCCC3)nc2)cc1C(=O)O
InChIInChI=1S/C14H16N4O2/c1-17-9-10(6-12(17)13(19)20)11-7-15-14(16-8-11)18-4-2-3-5-18/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyPCNWBXUMSTWDHD-UHFFFAOYSA-N
XLogP1.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid (CID 118739782) is 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid is Cn1cc(-c2cnc(N3CCCC3)nc2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The InChIKey is PCNWBXUMSTWDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-9-10(6-12(17)13(19)20)11-7-15-14(16-8-11)18-4-2-3-5-18/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 118739782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).