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

C6H4ClN3O2 — CID 122637436

IUPAC7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2nc(Cl)ncc2CO1
InChIInChI=1S/C6H4ClN3O2/c7-5-8-1-3-2-12-6(11)10-4(3)9-5/h1H,2H2,(H,8,9,10,11)
InChIKeyZNCRJTIMFHPTOH-UHFFFAOYSA-N
MW185.57 g/mol
LogP1.19
Rot. Bonds

About 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 122637436) has the molecular formula C6H4ClN3O2 and a molecular weight of 185.57 g/mol. Its IUPAC name is 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID122637436
Molecular FormulaC6H4ClN3O2
Molecular Weight185.57 g/mol
Exact Mass185.00
IUPAC Name7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2nc(Cl)ncc2CO1
InChIInChI=1S/C6H4ClN3O2/c7-5-8-1-3-2-12-6(11)10-4(3)9-5/h1H,2H2,(H,8,9,10,11)
InChIKeyZNCRJTIMFHPTOH-UHFFFAOYSA-N
XLogP1.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 51.19
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
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
1,4-Dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 126508650
1-Methyl-7-(methylthio)-1,4-dihydro-2H-pyrimido[4,5-D][1,3]oxazin-2-one
CID 126509779
1,2-Dihydropyrimido[4,5-d][1,3]oxazin-4-one
CID 126510079

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 122637436) is 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2nc(Cl)ncc2CO1.
What is the InChIKey of 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is ZNCRJTIMFHPTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O2/c7-5-8-1-3-2-12-6(11)10-4(3)9-5/h1H,2H2,(H,8,9,10,11).
What are the key properties of 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 185.57 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 122637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).