2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine

C20H18N2O3S — CID 4179271

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2ccnc(SCC3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-23-15-8-6-14(7-9-15)17-10-11-21-20(22-17)26-13-16-12-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3
InChIKeyUFHHDXQMRSVYNS-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.08
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine (PubChem CID 4179271) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine
PubChem CID4179271
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2ccnc(SCC3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-23-15-8-6-14(7-9-15)17-10-11-21-20(22-17)26-13-16-12-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3
InChIKeyUFHHDXQMRSVYNS-UHFFFAOYSA-N
XLogP4.08
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine (CID 4179271) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine is COc1ccc(-c2ccnc(SCC3COc4ccccc4O3)n2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine?
The InChIKey is UFHHDXQMRSVYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-23-15-8-6-14(7-9-15)17-10-11-21-20(22-17)26-13-16-12-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine has a molecular weight of 366.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 4179271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).