4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid

C13H19N3O2 — CID 116647411

IUPAC4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CCCCCC2)nc(N)c1C(=O)O
InChIInChI=1S/C13H19N3O2/c1-8-10(13(17)18)11(14)16-12(15-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyROXOGZYKPSSUSG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.50
Rot. Bonds2

About 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid

4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 116647411) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID116647411
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CCCCCC2)nc(N)c1C(=O)O
InChIInChI=1S/C13H19N3O2/c1-8-10(13(17)18)11(14)16-12(15-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyROXOGZYKPSSUSG-UHFFFAOYSA-N
XLogP2.50
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid (CID 116647411) is 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid is Cc1nc(C2CCCCCC2)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is ROXOGZYKPSSUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-10(13(17)18)11(14)16-12(15-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid?
4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cycloheptyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 116647411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).