2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one

C8H11N5O — CID 176540906

IUPAC2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one
SMILES[H]/N=C1\NC(=O)C2N=C(C)C(C)=NC2N1
InChIInChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h5-6H,1-2H3,(H3,9,12,13,14)
InChIKeyWHAOXCZMLWRPRN-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.73
Rot. Bonds

About 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one

2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one (PubChem CID 176540906) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one.

Molecular Properties

Compound Name2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one
PubChem CID176540906
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one
SMILES[H]/N=C1\NC(=O)C2N=C(C)C(C)=NC2N1
InChIInChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h5-6H,1-2H3,(H3,9,12,13,14)
InChIKeyWHAOXCZMLWRPRN-UHFFFAOYSA-N
XLogP-0.73
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one?
The IUPAC name of 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one (CID 176540906) is 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one.
What is the SMILES notation for 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one?
The canonical SMILES for 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one is [H]/N=C1\NC(=O)C2N=C(C)C(C)=NC2N1.
What is the InChIKey of 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one?
The InChIKey is WHAOXCZMLWRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h5-6H,1-2H3,(H3,9,12,13,14).
What are the key properties of 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one?
2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one has a molecular weight of 193.21 g/mol, XLogP of -0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one is sourced from PubChem (CID 176540906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).