2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid

C13H18N4O2 — CID 107553915

IUPAC2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC(N3CCCC3)C2)n1
InChIInChI=1S/C13H18N4O2/c18-12(19)11-3-5-14-13(15-11)17-8-4-10(9-17)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,18,19)
InChIKeyCCOIAYOLJBSOLD-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.85
Rot. Bonds3

About 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid

2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 107553915) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
PubChem CID107553915
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC(N3CCCC3)C2)n1
InChIInChI=1S/C13H18N4O2/c18-12(19)11-3-5-14-13(15-11)17-8-4-10(9-17)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,18,19)
InChIKeyCCOIAYOLJBSOLD-UHFFFAOYSA-N
XLogP0.85
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553688
6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 63537874
2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 166259280
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 55158995
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
[1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56880421
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
2-[2-(cyclopropylamino)morpholin-4-yl]pyrimidine-4-carboxylic acid
CID 175373941
4-naphthalen-2-yl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 68726476
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63885544

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid (CID 107553915) is 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2CCC(N3CCCC3)C2)n1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is CCOIAYOLJBSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-12(19)11-3-5-14-13(15-11)17-8-4-10(9-17)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,18,19).
What are the key properties of 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid?
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).