2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one

C6H10N4O — CID 91465659

IUPAC2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one
SMILESO=C1NCNC2NCC=NC12
InChIInChI=1S/C6H10N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,4-5,8-9H,2-3H2,(H,10,11)
InChIKeySKDJCXHBJWMVFC-UHFFFAOYSA-N
MW154.17 g/mol
LogP-1.97
Rot. Bonds

About 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one

2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one (PubChem CID 91465659) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one.

Molecular Properties

Compound Name2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one
PubChem CID91465659
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one
SMILESO=C1NCNC2NCC=NC12
InChIInChI=1S/C6H10N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,4-5,8-9H,2-3H2,(H,10,11)
InChIKeySKDJCXHBJWMVFC-UHFFFAOYSA-N
XLogP-1.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one?
The IUPAC name of 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one (CID 91465659) is 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one.
What is the SMILES notation for 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one?
The canonical SMILES for 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one is O=C1NCNC2NCC=NC12.
What is the InChIKey of 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one?
The InChIKey is SKDJCXHBJWMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,4-5,8-9H,2-3H2,(H,10,11).
What are the key properties of 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one?
2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one has a molecular weight of 154.17 g/mol, XLogP of -1.97, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,7,8,8a-hexahydro-1H-pteridin-4-one is sourced from PubChem (CID 91465659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).