1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid

C13H19N3O3 — CID 61290292

IUPAC1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESCOc1ccnc(NC2(C(=O)O)CCCCCC2)n1
InChIInChI=1S/C13H19N3O3/c1-19-10-6-9-14-12(15-10)16-13(11(17)18)7-4-2-3-5-8-13/h6,9H,2-5,7-8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAJBCCSPFIBMLKM-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.07
Rot. Bonds4

About 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid

1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 61290292) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID61290292
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESCOc1ccnc(NC2(C(=O)O)CCCCCC2)n1
InChIInChI=1S/C13H19N3O3/c1-19-10-6-9-14-12(15-10)16-13(11(17)18)7-4-2-3-5-8-13/h6,9H,2-5,7-8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAJBCCSPFIBMLKM-UHFFFAOYSA-N
XLogP2.07
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid (CID 61290292) is 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid is COc1ccnc(NC2(C(=O)O)CCCCCC2)n1.
What is the InChIKey of 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is AJBCCSPFIBMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-10-6-9-14-12(15-10)16-13(11(17)18)7-4-2-3-5-8-13/h6,9H,2-5,7-8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid?
1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxypyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61290292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).