8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine

C17H14N4O4S — CID 167503304

IUPAC8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(S(C)(=O)=O)ncc2-3)cnn1
InChIInChI=1S/C17H14N4O4S/c1-24-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-25-16-14(13)8-18-17(20-16)26(2,22)23/h3-8H,9H2,1-2H3
InChIKeyDKDRWPHSENWHCP-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.91
Rot. Bonds3

About 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine

8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine (PubChem CID 167503304) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
PubChem CID167503304
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(S(C)(=O)=O)ncc2-3)cnn1
InChIInChI=1S/C17H14N4O4S/c1-24-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-25-16-14(13)8-18-17(20-16)26(2,22)23/h3-8H,9H2,1-2H3
InChIKeyDKDRWPHSENWHCP-UHFFFAOYSA-N
XLogP1.91
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine?
The IUPAC name of 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine (CID 167503304) is 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine.
What is the SMILES notation for 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine?
The canonical SMILES for 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine is COc1cc(-c2ccc3c(c2)COc2nc(S(C)(=O)=O)ncc2-3)cnn1.
What is the InChIKey of 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine?
The InChIKey is DKDRWPHSENWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-24-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-25-16-14(13)8-18-17(20-16)26(2,22)23/h3-8H,9H2,1-2H3.
What are the key properties of 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine?
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine has a molecular weight of 370.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine is sourced from PubChem (CID 167503304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).