2-methylimino-4aH-pteridin-4-one

C7H7N5O — CID 135755319

IUPAC2-methylimino-4aH-pteridin-4-one
SMILESC/N=C1\N=C2N=CC=NC2C(=O)N1
InChIInChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4H,1H3,(H,8,12,13)
InChIKeyGSQKSPIAEZASAV-UHFFFAOYSA-N
MW177.17 g/mol
LogP-0.98
Rot. Bonds

About 2-methylimino-4aH-pteridin-4-one

2-methylimino-4aH-pteridin-4-one (PubChem CID 135755319) has the molecular formula C7H7N5O and a molecular weight of 177.17 g/mol. Its IUPAC name is 2-methylimino-4aH-pteridin-4-one.

Molecular Properties

Compound Name2-methylimino-4aH-pteridin-4-one
PubChem CID135755319
Molecular FormulaC7H7N5O
Molecular Weight177.17 g/mol
Exact Mass177.07
IUPAC Name2-methylimino-4aH-pteridin-4-one
SMILESC/N=C1\N=C2N=CC=NC2C(=O)N1
InChIInChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4H,1H3,(H,8,12,13)
InChIKeyGSQKSPIAEZASAV-UHFFFAOYSA-N
XLogP-0.98
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-amino-6-methyl-6,7-dihydro-3H-pteridin-4-one
CID 135566472
1,2,5,9-Tetrahydropurin-6-one
CID 134146988
Pteridine-2,4(3h,4ah)-dione
CID 23422119
2-imino-9-methyl-5H-purin-6-one
CID 138059574
(6S)-2-amino-6-methyl-6,7-dihydro-3H-pteridin-4-one
CID 135566579
6-Methyl-2-methylimino-4a,8-dihydropteridine-4,7-dione
CID 145918485
2-methyl-4a,8a-dihydro-3H-pteridin-4-one
CID 20720864
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-6,7-dimethyl-3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 53836789
3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 57074695
2-amino-1,2-dimethyl-4a,7-dihydro-3H-pteridin-4-one
CID 57262440

Frequently Asked Questions

What is the IUPAC name of 2-methylimino-4aH-pteridin-4-one?
The IUPAC name of 2-methylimino-4aH-pteridin-4-one (CID 135755319) is 2-methylimino-4aH-pteridin-4-one.
What is the SMILES notation for 2-methylimino-4aH-pteridin-4-one?
The canonical SMILES for 2-methylimino-4aH-pteridin-4-one is C/N=C1\N=C2N=CC=NC2C(=O)N1.
What is the InChIKey of 2-methylimino-4aH-pteridin-4-one?
The InChIKey is GSQKSPIAEZASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4H,1H3,(H,8,12,13).
What are the key properties of 2-methylimino-4aH-pteridin-4-one?
2-methylimino-4aH-pteridin-4-one has a molecular weight of 177.17 g/mol, XLogP of -0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-4aH-pteridin-4-one is sourced from PubChem (CID 135755319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).