6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one

C23H21N3O5S — CID 136685784

IUPAC6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)cc1
InChIInChI=1S/C23H21N3O5S/c1-13(22(29)15-6-9-19-18(10-15)26(2)21(28)12-31-19)32-23-24-17(11-20(27)25-23)14-4-7-16(30-3)8-5-14/h4-11,13H,12H2,1-3H3,(H,24,25,27)
InChIKeyFEUUMIAJHUFACR-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.16
Rot. Bonds6

About 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 136685784) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID136685784
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)cc1
InChIInChI=1S/C23H21N3O5S/c1-13(22(29)15-6-9-19-18(10-15)26(2)21(28)12-31-19)32-23-24-17(11-20(27)25-23)14-4-7-16(30-3)8-5-14/h4-11,13H,12H2,1-3H3,(H,24,25,27)
InChIKeyFEUUMIAJHUFACR-UHFFFAOYSA-N
XLogP3.16
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 46303556
2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135585314
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136685642
6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 66697222
6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408431
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (CID 136685784) is 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is COc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)cc1.
What is the InChIKey of 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is FEUUMIAJHUFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-13(22(29)15-6-9-19-18(10-15)26(2)21(28)12-31-19)32-23-24-17(11-20(27)25-23)14-4-7-16(30-3)8-5-14/h4-11,13H,12H2,1-3H3,(H,24,25,27).
What are the key properties of 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 451.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 136685784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).