2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one

C7H9N5O — CID 91156940

IUPAC2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one
SMILESC=NC1NC(=O)C2=NCCN=C2N1
InChIInChI=1S/C7H9N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h7H,1-3H2,(H,10,11)(H,12,13)
InChIKeyCWPJNCMYBWUKCD-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.46
Rot. Bonds1

About 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one

2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one (PubChem CID 91156940) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one.

Molecular Properties

Compound Name2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one
PubChem CID91156940
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one
SMILESC=NC1NC(=O)C2=NCCN=C2N1
InChIInChI=1S/C7H9N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h7H,1-3H2,(H,10,11)(H,12,13)
InChIKeyCWPJNCMYBWUKCD-UHFFFAOYSA-N
XLogP-1.46
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
1-Methyl-2-(methylamino)-2,3,6,7-tetrahydropteridin-4-one
CID 53767476
2-Amino-6-methyl-2,3,6,7-tetrahydro-1H-pteridin-4-one
CID 73188125
2-(methylamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one
CID 91227454
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-amino-6-methyl-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 54537290
2-oxo-N-(4-oxo-2,3,6,7-tetrahydro-1H-pteridin-2-yl)propanamide
CID 90770856
2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 91486221
2-amino-2,3,4a,5,6,7-hexahydro-1H-pteridin-4-one
CID 152342273
6,7-dihydro-3H-pteridin-4-one
CID 136259148

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one?
The IUPAC name of 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one (CID 91156940) is 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one.
What is the SMILES notation for 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one?
The canonical SMILES for 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one is C=NC1NC(=O)C2=NCCN=C2N1.
What is the InChIKey of 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one?
The InChIKey is CWPJNCMYBWUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h7H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one?
2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one has a molecular weight of 179.18 g/mol, XLogP of -1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-2,3,6,7-tetrahydro-1H-pteridin-4-one is sourced from PubChem (CID 91156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).