4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid

C13H17N3O2 — CID 114214472

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCCC2CCCC21
InChIInChI=1S/C13H17N3O2/c17-13(18)10-7-14-8-15-12(10)16-6-2-4-9-3-1-5-11(9)16/h7-9,11H,1-6H2,(H,17,18)
InChIKeyNCVBFKBTBOLVDE-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.94
Rot. Bonds2

About 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 114214472) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
PubChem CID114214472
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCCC2CCCC21
InChIInChI=1S/C13H17N3O2/c17-13(18)10-7-14-8-15-12(10)16-6-2-4-9-3-1-5-11(9)16/h7-9,11H,1-6H2,(H,17,18)
InChIKeyNCVBFKBTBOLVDE-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 79916235
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
CID 112755060
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-aminopyridine-3-carboxylic acid
CID 81440175
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopyridine-3-carboxylic acid
CID 114047324
4-(4-carbamoylpiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 114213997
4-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81244532
4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 97187253
(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 97061975
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 66366920
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129413710
4-[3-(methylcarbamoyl)morpholin-4-yl]pyrimidine-5-carboxylic acid
CID 114214594

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid (CID 114214472) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1N1CCCC2CCCC21.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is NCVBFKBTBOLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13(18)10-7-14-8-15-12(10)16-6-2-4-9-3-1-5-11(9)16/h7-9,11H,1-6H2,(H,17,18).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).