2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid

C10H14N4O2 — CID 83862914

IUPAC2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
SMILESCN1CCc2nc(N)nc(C(=O)O)c2CC1
InChIInChI=1S/C10H14N4O2/c1-14-4-2-6-7(3-5-14)12-10(11)13-8(6)9(15)16/h2-5H2,1H3,(H,15,16)(H2,11,12,13)
InChIKeyPXHLPSSDODXIIM-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.21
Rot. Bonds1

About 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid

2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid (PubChem CID 83862914) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
PubChem CID83862914
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
SMILESCN1CCc2nc(N)nc(C(=O)O)c2CC1
InChIInChI=1S/C10H14N4O2/c1-14-4-2-6-7(3-5-14)12-10(11)13-8(6)9(15)16/h2-5H2,1H3,(H,15,16)(H2,11,12,13)
InChIKeyPXHLPSSDODXIIM-UHFFFAOYSA-N
XLogP-0.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid?
The IUPAC name of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid (CID 83862914) is 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid.
What is the SMILES notation for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid?
The canonical SMILES for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid is CN1CCc2nc(N)nc(C(=O)O)c2CC1.
What is the InChIKey of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid?
The InChIKey is PXHLPSSDODXIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-14-4-2-6-7(3-5-14)12-10(11)13-8(6)9(15)16/h2-5H2,1H3,(H,15,16)(H2,11,12,13).
What are the key properties of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid?
2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid has a molecular weight of 222.25 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid is sourced from PubChem (CID 83862914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).