(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H22N4O2 — CID 122063296

IUPAC(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(-c2cccnc2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C19H22N4O2/c1-12-13(2)21-16(14-5-4-8-20-9-14)22-17(12)23-10-15-6-3-7-19(15,11-23)18(24)25/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyULBVXUKMDLPNRW-HNAYVOBHSA-N
MW338.41 g/mol
LogP2.85
Rot. Bonds3

About (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063296) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063296
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(-c2cccnc2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C19H22N4O2/c1-12-13(2)21-16(14-5-4-8-20-9-14)22-17(12)23-10-15-6-3-7-19(15,11-23)18(24)25/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyULBVXUKMDLPNRW-HNAYVOBHSA-N
XLogP2.85
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063361
4-(azetidin-1-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidine
CID 133333971
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
ethyl 1-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387241
(3aS,6aR)-2-(2-pyridin-3-yloxypropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683855
ethyl N-[1-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 133317426
methyl (6R)-4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-6-methylmorpholine-2-carboxylate
CID 133379732
4,5-dimethyl-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine
CID 82169373
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682919
6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CID 167964971
2-[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 133349720

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063296) is (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc(-c2cccnc2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C.
What is the InChIKey of (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ULBVXUKMDLPNRW-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-13(2)21-16(14-5-4-8-20-9-14)22-17(12)23-10-15-6-3-7-19(15,11-23)18(24)25/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).