5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C13H17ClN4O2 — CID 118394020

IUPAC5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCc1cnc(Cl)nc1NC1CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C13H17ClN4O2/c1-7-4-15-12(14)17-11(7)16-10-2-8-5-18(13(19)20)6-9(8)3-10/h4,8-10H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyXUFZERQABJHDOB-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.24
Rot. Bonds2

About 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 118394020) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID118394020
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCc1cnc(Cl)nc1NC1CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C13H17ClN4O2/c1-7-4-15-12(14)17-11(7)16-10-2-8-5-18(13(19)20)6-9(8)3-10/h4,8-10H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyXUFZERQABJHDOB-UHFFFAOYSA-N
XLogP2.24
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-chloro-5-methylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 89401167
2-chloro-5-methyl-N-(3-methylcyclobutyl)pyrimidin-4-amine
CID 90877547
[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]carbamic acid
CID 141129534
N-(2,5-dichloropyrimidin-4-yl)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 126665269
(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 175054495
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
2-(4-chloro-1,3,5-triazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 88852488
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclobutan-1-ol
CID 79073506
N-tert-butyl-2-[(2-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 115356881
2-chloro-N-(2,3-dimethylcyclohexyl)-5-methylpyrimidin-4-amine
CID 79075440
2-chloro-N-(1-ethylazetidin-3-yl)-5-fluoropyrimidin-4-amine
CID 130702728

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 118394020) is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is Cc1cnc(Cl)nc1NC1CC2CN(C(=O)O)CC2C1.
What is the InChIKey of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is XUFZERQABJHDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7-4-15-12(14)17-11(7)16-10-2-8-5-18(13(19)20)6-9(8)3-10/h4,8-10H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 296.76 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 118394020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).