4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one

C17H17N3O3S — CID 46304628

IUPAC4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)CSc3cc(C)ncn3)cc21
InChIInChI=1S/C17H17N3O3S/c1-3-20-13-7-12(4-5-15(13)23-8-17(20)22)14(21)9-24-16-6-11(2)18-10-19-16/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPIZWYFUIAOTGAK-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.51
Rot. Bonds5

About 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one (PubChem CID 46304628) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
PubChem CID46304628
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)CSc3cc(C)ncn3)cc21
InChIInChI=1S/C17H17N3O3S/c1-3-20-13-7-12(4-5-15(13)23-8-17(20)22)14(21)9-24-16-6-11(2)18-10-19-16/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPIZWYFUIAOTGAK-UHFFFAOYSA-N
XLogP2.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278
1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
CID 46304633
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
CID 23408289
4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
CID 27245806
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 1408775
6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one
CID 27261620
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one
CID 148825932
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023835

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one (CID 46304628) is 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)CSc3cc(C)ncn3)cc21.
What is the InChIKey of 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
The InChIKey is PIZWYFUIAOTGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-20-13-7-12(4-5-15(13)23-8-17(20)22)14(21)9-24-16-6-11(2)18-10-19-16/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one has a molecular weight of 343.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46304628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).