1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea

C17H19N5O7S — CID 87862203

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC(C=O)=CC(=C=O)C2N(C)C)n1
InChIInChI=1S/C17H19N5O7S/c1-22(2)15-11(9-24)5-10(8-23)6-12(15)30(26,27)21-17(25)20-16-18-13(28-3)7-14(19-16)29-4/h5-8,15H,1-4H3,(H2,18,19,20,21,25)
InChIKeyVSSWVLVKFPJFSJ-UHFFFAOYSA-N
MW437.43 g/mol
LogP-0.34
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea (PubChem CID 87862203) has the molecular formula C17H19N5O7S and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea
PubChem CID87862203
Molecular FormulaC17H19N5O7S
Molecular Weight437.43 g/mol
Exact Mass437.10
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC(C=O)=CC(=C=O)C2N(C)C)n1
InChIInChI=1S/C17H19N5O7S/c1-22(2)15-11(9-24)5-10(8-23)6-12(15)30(26,27)21-17(25)20-16-18-13(28-3)7-14(19-16)29-4/h5-8,15H,1-4H3,(H2,18,19,20,21,25)
InChIKeyVSSWVLVKFPJFSJ-UHFFFAOYSA-N
XLogP-0.34
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea (CID 87862203) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=CC(C=O)=CC(=C=O)C2N(C)C)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea?
The InChIKey is VSSWVLVKFPJFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O7S/c1-22(2)15-11(9-24)5-10(8-23)6-12(15)30(26,27)21-17(25)20-16-18-13(28-3)7-14(19-16)29-4/h5-8,15H,1-4H3,(H2,18,19,20,21,25).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea has a molecular weight of 437.43 g/mol, XLogP of -0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[6-(dimethylamino)-3-formyl-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]sulfonylurea is sourced from PubChem (CID 87862203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).