2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one

C8H12N6O — CID 91486221

IUPAC2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
SMILES[H]/N=C/CC1=NC2C(=O)NC(N)NC2=NC1
InChIInChI=1S/C8H12N6O/c9-2-1-4-3-11-6-5(12-4)7(15)14-8(10)13-6/h2,5,8-9H,1,3,10H2,(H,11,13)(H,14,15)/b9-2+
InChIKeyAEJJUPCWDJHUJK-XNWCZRBMSA-N
MW208.22 g/mol
LogP-1.79
Rot. Bonds2

About 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one

2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one (PubChem CID 91486221) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
PubChem CID91486221
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
SMILES[H]/N=C/CC1=NC2C(=O)NC(N)NC2=NC1
InChIInChI=1S/C8H12N6O/c9-2-1-4-3-11-6-5(12-4)7(15)14-8(10)13-6/h2,5,8-9H,1,3,10H2,(H,11,13)(H,14,15)/b9-2+
InChIKeyAEJJUPCWDJHUJK-XNWCZRBMSA-N
XLogP-1.79
TPSA115.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2,3,6,7-tetrahydro-1H-pteridin-4-one
CID 73188274
2-Amino-6-methyl-2,3,6,7-tetrahydro-1H-pteridin-4-one
CID 73188125
6,6-Dimethyltetrahydro-pterin
CID 129692030
2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one
CID 91156940
2-amino-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 53675801
2-(methylamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 53695782
2-oxo-N-(4-oxo-2,3,4a,7-tetrahydro-1H-pteridin-2-yl)propanamide
CID 53747632
2-amino-6,7-dimethyl-3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 53836789
2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 54158022
1-Methyl-2-(methylamino)-2,3,4a,7-tetrahydropteridin-4-one
CID 54233822
2-amino-6-methyl-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 54537290
3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 57074695

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The IUPAC name of 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one (CID 91486221) is 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The canonical SMILES for 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one is [H]/N=C/CC1=NC2C(=O)NC(N)NC2=NC1.
What is the InChIKey of 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The InChIKey is AEJJUPCWDJHUJK-XNWCZRBMSA-N. The full InChI is InChI=1S/C8H12N6O/c9-2-1-4-3-11-6-5(12-4)7(15)14-8(10)13-6/h2,5,8-9H,1,3,10H2,(H,11,13)(H,14,15)/b9-2+.
What are the key properties of 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one has a molecular weight of 208.22 g/mol, XLogP of -1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one is sourced from PubChem (CID 91486221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).