1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate

C15H14F2N4O7S — CID 88664683

IUPAC1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(OC(F)F)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C8H8O2.C7H6F2N4O5S/c1-10-8(9)7-5-3-2-4-6-7;1-17-3-2-4(18-5(8)9)11-6(10-3)12-7(14)13-19(15)16/h2-6H,1H3;2,5H,1H3,(H,10,11,12,14)
InChIKeyALEBJFMEDAXHHD-UHFFFAOYSA-N
MW432.36 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate

1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate (PubChem CID 88664683) has the molecular formula C15H14F2N4O7S and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate
PubChem CID88664683
Molecular FormulaC15H14F2N4O7S
Molecular Weight432.36 g/mol
Exact Mass432.06
IUPAC Name1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(OC(F)F)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C8H8O2.C7H6F2N4O5S/c1-10-8(9)7-5-3-2-4-6-7;1-17-3-2-4(18-5(8)9)11-6(10-3)12-7(14)13-19(15)16/h2-6H,1H3;2,5H,1H3,(H,10,11,12,14)
InChIKeyALEBJFMEDAXHHD-UHFFFAOYSA-N
XLogP2.15
TPSA146.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
CID 87832395
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate
CID 141199280
N-(4,6-dimethoxypyrimidin-2-yl)-2-phenylpropanamide
CID 71620621
methyl 2-methoxy-6-propan-2-yloxypyridine-4-carboxylate
CID 18466661
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-[carbamoyl-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]sulfamoyl]benzoate
CID 151729187
2-anilino-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 103606554
3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
CID 170319050
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate?
The IUPAC name of 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate (CID 88664683) is 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate.
What is the SMILES notation for 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate?
The canonical SMILES for 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate is COC(=O)c1ccccc1.COc1cc(OC(F)F)nc(NC(=O)N=S(=O)=O)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate?
The InChIKey is ALEBJFMEDAXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H6F2N4O5S/c1-10-8(9)7-5-3-2-4-6-7;1-17-3-2-4(18-5(8)9)11-6(10-3)12-7(14)13-19(15)16/h2-6H,1H3;2,5H,1H3,(H,10,11,12,14).
What are the key properties of 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate?
1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate has a molecular weight of 432.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate is sourced from PubChem (CID 88664683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).