1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate

C16H18N4O7S — CID 87832395

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
SMILESCOC(=O)c1ccccc1C.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C9H10O2.C7H8N4O5S/c1-7-5-3-4-6-8(7)9(10)11-2;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h3-6H,1-2H3;3H,1-2H3,(H,8,9,10,12)
InChIKeyZQNKWJYHEZUZKY-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.87
Rot. Bonds4

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate

1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate (PubChem CID 87832395) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
PubChem CID87832395
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
SMILESCOC(=O)c1ccccc1C.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C9H10O2.C7H8N4O5S/c1-7-5-3-4-6-8(7)9(10)11-2;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h3-6H,1-2H3;3H,1-2H3,(H,8,9,10,12)
InChIKeyZQNKWJYHEZUZKY-UHFFFAOYSA-N
XLogP1.87
TPSA146.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate
CID 88664683
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
CID 88700432
2-anilino-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 103606554
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
N-(4,6-dimethoxypyrimidin-2-yl)-2,6-dihydroxybenzamide
CID 107689719
N-(4,6-dimethoxypyrimidin-2-yl)-2-phenylpropanamide
CID 71620621
1-(4-ethoxy-6-iodopyrimidin-2-yl)-3-sulfonylurea
CID 87974603

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate (CID 87832395) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate is COC(=O)c1ccccc1C.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate?
The InChIKey is ZQNKWJYHEZUZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H8N4O5S/c1-7-5-3-4-6-8(7)9(10)11-2;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h3-6H,1-2H3;3H,1-2H3,(H,8,9,10,12).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate?
1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate has a molecular weight of 410.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate is sourced from PubChem (CID 87832395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).