1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C8H9N3O2 — CID 121388808

IUPAC1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCc1ncc2c(n1)N(C)C(=O)OC2
InChIInChI=1S/C8H9N3O2/c1-5-9-3-6-4-13-8(12)11(2)7(6)10-5/h3H,4H2,1-2H3
InChIKeyOLUPGHBHZUVGKV-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.87
Rot. Bonds

About 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 121388808) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID121388808
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCc1ncc2c(n1)N(C)C(=O)OC2
InChIInChI=1S/C8H9N3O2/c1-5-9-3-6-4-13-8(12)11(2)7(6)10-5/h3H,4H2,1-2H3
InChIKeyOLUPGHBHZUVGKV-UHFFFAOYSA-N
XLogP0.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 121388808) is 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is Cc1ncc2c(n1)N(C)C(=O)OC2.
What is the InChIKey of 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is OLUPGHBHZUVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-5-9-3-6-4-13-8(12)11(2)7(6)10-5/h3H,4H2,1-2H3.
What are the key properties of 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 179.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 121388808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).