4-imino-4a,8-dihydropteridin-7-one

C6H5N5O — CID 167994518

IUPAC4-imino-4a,8-dihydropteridin-7-one
SMILES[H]/N=C1\N=CN=C2NC(=O)C=NC21
InChIInChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2,4H,(H2,7,9,10,11,12)
InChIKeyBJJDKSMNEKQPCJ-UHFFFAOYSA-N
MW163.14 g/mol
LogP-1.03
Rot. Bonds

About 4-imino-4a,8-dihydropteridin-7-one

4-imino-4a,8-dihydropteridin-7-one (PubChem CID 167994518) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is 4-imino-4a,8-dihydropteridin-7-one.

Molecular Properties

Compound Name4-imino-4a,8-dihydropteridin-7-one
PubChem CID167994518
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC Name4-imino-4a,8-dihydropteridin-7-one
SMILES[H]/N=C1\N=CN=C2NC(=O)C=NC21
InChIInChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2,4H,(H2,7,9,10,11,12)
InChIKeyBJJDKSMNEKQPCJ-UHFFFAOYSA-N
XLogP-1.03
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)-4a,8-dihydropteridine-2,7-dione
CID 145918484
2-methyl-4a,8a-dihydro-3H-pteridin-4-one
CID 20720864
2,8-Dihydropteridine-6,7-dione
CID 117653797
6,8-dihydro-2H-pteridin-7-one
CID 141033318
2-Amino-4-imino-6-methyl-4a,8-dihydropteridin-7-one
CID 141391537
4-Amino-2-imino-6-methyl-4a,8-dihydropteridin-7-one
CID 172768035
N-(5H-purin-6-yl)acetamide
CID 413610
4a,8-Dihydropteridine-4,7-dione
CID 23422151
6-Methyl-4a,8-dihydropteridine-4,7-dione
CID 23422181
N-[(5R)-5H-purin-6-yl]acetamide
CID 92282869
N-[(5S)-5H-purin-6-yl]acetamide
CID 92282870
2-Amino-4a,8-dihydropteridine-4,7-dione
CID 135755303

Frequently Asked Questions

What is the IUPAC name of 4-imino-4a,8-dihydropteridin-7-one?
The IUPAC name of 4-imino-4a,8-dihydropteridin-7-one (CID 167994518) is 4-imino-4a,8-dihydropteridin-7-one.
What is the SMILES notation for 4-imino-4a,8-dihydropteridin-7-one?
The canonical SMILES for 4-imino-4a,8-dihydropteridin-7-one is [H]/N=C1\N=CN=C2NC(=O)C=NC21.
What is the InChIKey of 4-imino-4a,8-dihydropteridin-7-one?
The InChIKey is BJJDKSMNEKQPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2,4H,(H2,7,9,10,11,12).
What are the key properties of 4-imino-4a,8-dihydropteridin-7-one?
4-imino-4a,8-dihydropteridin-7-one has a molecular weight of 163.14 g/mol, XLogP of -1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-4a,8-dihydropteridin-7-one is sourced from PubChem (CID 167994518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).