3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H19N3O3 — CID 66333671

IUPAC3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC2C3CCC(C3)C2C(=O)O)nc(C)n1
InChIInChI=1S/C14H19N3O3/c1-7-15-10(6-11(16-7)20-2)17-13-9-4-3-8(5-9)12(13)14(18)19/h6,8-9,12-13H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIILAWORSJUWXJL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds4

About 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66333671) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66333671
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC2C3CCC(C3)C2C(=O)O)nc(C)n1
InChIInChI=1S/C14H19N3O3/c1-7-15-10(6-11(16-7)20-2)17-13-9-4-3-8(5-9)12(13)14(18)19/h6,8-9,12-13H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIILAWORSJUWXJL-UHFFFAOYSA-N
XLogP1.70
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 66333671) is 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(NC2C3CCC(C3)C2C(=O)O)nc(C)n1.
What is the InChIKey of 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IILAWORSJUWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-7-15-10(6-11(16-7)20-2)17-13-9-4-3-8(5-9)12(13)14(18)19/h6,8-9,12-13H,3-5H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66333671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).