1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea

C16H17N5O7S — CID 70368414

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2N(C)C(=O)CO3)n1
InChIInChI=1S/C16H17N5O7S/c1-21-13(22)8-28-9-5-4-6-10(14(9)21)29(24,25)20-16(23)19-15-17-11(26-2)7-12(18-15)27-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyATTAJRFXPVRZJV-UHFFFAOYSA-N
MW423.41 g/mol
LogP0.36
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea (PubChem CID 70368414) has the molecular formula C16H17N5O7S and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea
PubChem CID70368414
Molecular FormulaC16H17N5O7S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2N(C)C(=O)CO3)n1
InChIInChI=1S/C16H17N5O7S/c1-21-13(22)8-28-9-5-4-6-10(14(9)21)29(24,25)20-16(23)19-15-17-11(26-2)7-12(18-15)27-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyATTAJRFXPVRZJV-UHFFFAOYSA-N
XLogP0.36
TPSA149.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea (CID 70368414) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2N(C)C(=O)CO3)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea?
The InChIKey is ATTAJRFXPVRZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O7S/c1-21-13(22)8-28-9-5-4-6-10(14(9)21)29(24,25)20-16(23)19-15-17-11(26-2)7-12(18-15)27-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20,23).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea has a molecular weight of 423.41 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea is sourced from PubChem (CID 70368414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).