1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C6H5N3O2 — CID 126508650

IUPAC1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncncc2CO1
InChIInChI=1S/C6H5N3O2/c10-6-9-5-4(2-11-6)1-7-3-8-5/h1,3H,2H2,(H,7,8,9,10)
InChIKeyWLCYEQBNOFMCMA-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.54
Rot. Bonds

About 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126508650) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126508650
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncncc2CO1
InChIInChI=1S/C6H5N3O2/c10-6-9-5-4(2-11-6)1-7-3-8-5/h1,3H,2H2,(H,7,8,9,10)
InChIKeyWLCYEQBNOFMCMA-UHFFFAOYSA-N
XLogP0.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
CID 20286860
1-Methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazine
CID 118056242
1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 121384086
1,7-dimethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 121388808
7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 122637069
7-chloro-1-isobutyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 122637135
7-Chloro-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 122637436
1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione
CID 123690282
3,4-Dihydropyrimido[5,4-e][1,3]oxazin-2-one
CID 126508286
7-(Methylthio)-1,4-dihydro-2H-pyrimido[4,5-D][1,3]oxazin-2-one
CID 126508487
1-Methyl-7-(methylthio)-1,4-dihydro-2H-pyrimido[4,5-D][1,3]oxazin-2-one
CID 126509779
1-Ethyl-7-(methylthio)-1,4-dihydro-2H-pyrimido[4,5-D][1,3]oxazin-2-one
CID 126509876

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 126508650) is 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncncc2CO1.
What is the InChIKey of 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is WLCYEQBNOFMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c10-6-9-5-4(2-11-6)1-7-3-8-5/h1,3H,2H2,(H,7,8,9,10).
What are the key properties of 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 151.12 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126508650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).