1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one

C7H8N4O — CID 154321647

IUPAC1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one
SMILESO=c1nccnc2c1NCNC2
InChIInChI=1S/C7H8N4O/c12-7-6-5(3-8-4-11-6)9-1-2-10-7/h1-2,8,11H,3-4H2
InChIKeyUHCJVBXFENTINJ-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.69
Rot. Bonds

About 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one

1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one (PubChem CID 154321647) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one.

Molecular Properties

Compound Name1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one
PubChem CID154321647
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one
SMILESO=c1nccnc2c1NCNC2
InChIInChI=1S/C7H8N4O/c12-7-6-5(3-8-4-11-6)9-1-2-10-7/h1-2,8,11H,3-4H2
InChIKeyUHCJVBXFENTINJ-UHFFFAOYSA-N
XLogP-0.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,5-Tetrahydroimidazo[1,5-a]pyrazine-8-carboxamide
CID 140815803
2-amino-2,3,5,6-tetrahydro-1H-pteridin-4-one
CID 141390850
5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one
CID 174330405

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one?
The IUPAC name of 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one (CID 154321647) is 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one.
What is the SMILES notation for 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one?
The canonical SMILES for 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one is O=c1nccnc2c1NCNC2.
What is the InChIKey of 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one?
The InChIKey is UHCJVBXFENTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c12-7-6-5(3-8-4-11-6)9-1-2-10-7/h1-2,8,11H,3-4H2.
What are the key properties of 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one?
1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one has a molecular weight of 164.17 g/mol, XLogP of -0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydropyrimido[5,4-e][1,4]diazepin-9-one is sourced from PubChem (CID 154321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).