1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H22N4O2 — CID 64830041

IUPAC1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(C)c1nccc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C15H22N4O2/c1-18(2)15-16-8-7-13(17-15)19-11-6-4-3-5-10(11)9-12(19)14(20)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyZXCKBPBFDOJVAN-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.76
Rot. Bonds3

About 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 64830041) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID64830041
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(C)c1nccc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C15H22N4O2/c1-18(2)15-16-8-7-13(17-15)19-11-6-4-3-5-10(11)9-12(19)14(20)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyZXCKBPBFDOJVAN-UHFFFAOYSA-N
XLogP1.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 64830041) is 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CN(C)c1nccc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZXCKBPBFDOJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-18(2)15-16-8-7-13(17-15)19-11-6-4-3-5-10(11)9-12(19)14(20)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 64830041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).