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

C7H6ClN3O2 — CID 122637069

IUPAC7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCN1C(=O)OCc2cnc(Cl)nc21
InChIInChI=1S/C7H6ClN3O2/c1-11-5-4(3-13-7(11)12)2-9-6(8)10-5/h2H,3H2,1H3
InChIKeyQDLDHYICTGZCEV-UHFFFAOYSA-N
MW199.60 g/mol
LogP1.22
Rot. Bonds

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

7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 122637069) has the molecular formula C7H6ClN3O2 and a molecular weight of 199.60 g/mol. Its IUPAC name is 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID122637069
Molecular FormulaC7H6ClN3O2
Molecular Weight199.60 g/mol
Exact Mass199.01
IUPAC Name7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCN1C(=O)OCc2cnc(Cl)nc21
InChIInChI=1S/C7H6ClN3O2/c1-11-5-4(3-13-7(11)12)2-9-6(8)10-5/h2H,3H2,1H3
InChIKeyQDLDHYICTGZCEV-UHFFFAOYSA-N
XLogP1.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 122637069) is 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CN1C(=O)OCc2cnc(Cl)nc21.
What is the InChIKey of 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is QDLDHYICTGZCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2/c1-11-5-4(3-13-7(11)12)2-9-6(8)10-5/h2H,3H2,1H3.
What are the key properties of 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 199.60 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 122637069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).