1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O2 — CID 43518830

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C)nc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C15H21N3O2/c1-9-7-10(2)17-15(16-9)18-12-6-4-3-5-11(12)8-13(18)14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyGWOKDDHAKQFMAD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 43518830) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID43518830
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C)nc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C15H21N3O2/c1-9-7-10(2)17-15(16-9)18-12-6-4-3-5-11(12)8-13(18)14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyGWOKDDHAKQFMAD-UHFFFAOYSA-N
XLogP2.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 43518830) is 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(C)nc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GWOKDDHAKQFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-7-10(2)17-15(16-9)18-12-6-4-3-5-11(12)8-13(18)14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 43518830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).