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

C8H9N3O2 — CID 140615612

IUPAC4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC1(C)OC(=O)Nc2ncncc21
InChIInChI=1S/C8H9N3O2/c1-8(2)5-3-9-4-10-6(5)11-7(12)13-8/h3-4H,1-2H3,(H,9,10,11,12)
InChIKeyQAUGSJGFVGQFHI-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.27
Rot. Bonds

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

4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 140615612) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID140615612
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC1(C)OC(=O)Nc2ncncc21
InChIInChI=1S/C8H9N3O2/c1-8(2)5-3-9-4-10-6(5)11-7(12)13-8/h3-4H,1-2H3,(H,9,10,11,12)
InChIKeyQAUGSJGFVGQFHI-UHFFFAOYSA-N
XLogP1.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Pyrimidin-5-ylethyl carbamate
CID 69192211
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 70986455
1'-methylspiro[1H-pyrimido[4,5-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 90329217
7-Chloro-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 122637436
1,4-Dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 126508650
4-(2-Methylpropyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 145240077
4-Methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 152726157
4-Ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154024927
7-Chloro-1-isopentyl-4,4-dimethyl-pyrimido[4,5-d][1,3]oxazin-2-one
CID 162515765
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one
CID 175812542
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclopropane]-2-one
CID 175812543
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one
CID 175812844

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 140615612) is 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one is CC1(C)OC(=O)Nc2ncncc21.
What is the InChIKey of 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is QAUGSJGFVGQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-8(2)5-3-9-4-10-6(5)11-7(12)13-8/h3-4H,1-2H3,(H,9,10,11,12).
What are the key properties of 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one?
4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 179.18 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 140615612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).