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

C14H19N3O3 — CID 66317828

IUPAC1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C14H19N3O3/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyPQONRZDPEAYLTP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds3

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

1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66317828) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66317828
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C14H19N3O3/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyPQONRZDPEAYLTP-UHFFFAOYSA-N
XLogP1.71
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(4-Methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43378920
1-Pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61252401
1-(2-Methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62784363
1-[2-(Dimethylamino)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 64830041
1-[(6-Methoxypyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 66317830
4-Ethyl-1-[(6-methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66317831
2-Cyclohexyl-2-[(6-ethoxypyrimidin-4-yl)amino]acetic acid
CID 66318107
3-[1-(6-Methoxypyrimidin-4-yl)piperidin-3-yl]propanoic acid
CID 66318511
1-(6-Ethoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66318547
4-[(6-Ethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66318551
1-(6-Methoxypyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 66319187
4-[(6-Methoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66319402

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66317828) is 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PQONRZDPEAYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66317828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).