5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C13H16Cl2N4O2 — CID 118394409

IUPAC5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1
InChIInChI=1S/C13H16Cl2N4O2/c14-10-4-16-12(15)18-11(10)17-9-2-1-7-5-19(13(20)21)6-8(7)3-9/h4,7-9H,1-3,5-6H2,(H,20,21)(H,16,17,18)
InChIKeyDARVSCZOZVHDPV-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.97
Rot. Bonds2

About 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 118394409) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID118394409
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1
InChIInChI=1S/C13H16Cl2N4O2/c14-10-4-16-12(15)18-11(10)17-9-2-1-7-5-19(13(20)21)6-8(7)3-9/h4,7-9H,1-3,5-6H2,(H,20,21)(H,16,17,18)
InChIKeyDARVSCZOZVHDPV-UHFFFAOYSA-N
XLogP2.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 118394409) is 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is O=C(O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1.
What is the InChIKey of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is DARVSCZOZVHDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2/c14-10-4-16-12(15)18-11(10)17-9-2-1-7-5-19(13(20)21)6-8(7)3-9/h4,7-9H,1-3,5-6H2,(H,20,21)(H,16,17,18).
What are the key properties of 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 118394409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).