1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

C21H22N2O2S — CID 662414

IUPAC1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1
InChIInChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3
InChIKeyJRXGQPDRQYXBSA-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.08
Rot. Bonds3

About 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 662414) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID662414
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1
InChIInChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3
InChIKeyJRXGQPDRQYXBSA-UHFFFAOYSA-N
XLogP5.08
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 662414) is 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is JRXGQPDRQYXBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3.
What are the key properties of 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 366.49 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).