7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one

C13H18ClN3O2 — CID 162515765

IUPAC7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)CCN1C(=O)OC(C)(C)c2cnc(Cl)nc21
InChIInChI=1S/C13H18ClN3O2/c1-8(2)5-6-17-10-9(7-15-11(14)16-10)13(3,4)19-12(17)18/h7-8H,5-6H2,1-4H3
InChIKeyLUKWLOANHHCDKR-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.37
Rot. Bonds3

About 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one

7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 162515765) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID162515765
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)CCN1C(=O)OC(C)(C)c2cnc(Cl)nc21
InChIInChI=1S/C13H18ClN3O2/c1-8(2)5-6-17-10-9(7-15-11(14)16-10)13(3,4)19-12(17)18/h7-8H,5-6H2,1-4H3
InChIKeyLUKWLOANHHCDKR-UHFFFAOYSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one (CID 162515765) is 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one is CC(C)CCN1C(=O)OC(C)(C)c2cnc(Cl)nc21.
What is the InChIKey of 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is LUKWLOANHHCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8(2)5-6-17-10-9(7-15-11(14)16-10)13(3,4)19-12(17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one?
7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 283.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-dimethyl-1-(3-methylbutyl)pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 162515765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).