1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

C18H22N2O2S — CID 2035523

IUPAC1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCOCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C18H22N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyXCOGHTPVACXPCH-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.78
Rot. Bonds4

About 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 2035523) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID2035523
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCOCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C18H22N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyXCOGHTPVACXPCH-UHFFFAOYSA-N
XLogP3.78
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.78
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-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 2035523) is 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is COCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2.
What is the InChIKey of 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is XCOGHTPVACXPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 330.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2035523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).