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

C17H20N2O2S — CID 929916

IUPAC1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1
InChIInChI=1S/C17H20N2O2S/c1-17(2)10-14-13(11-21-17)16(22)18-15(19(14)8-9-20)12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3
InChIKeySCBINQANYKUIDB-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.12
Rot. Bonds3

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

1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 929916) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID929916
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1
InChIInChI=1S/C17H20N2O2S/c1-17(2)10-14-13(11-21-17)16(22)18-15(19(14)8-9-20)12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3
InChIKeySCBINQANYKUIDB-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 929916) is 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1.
What is the InChIKey of 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is SCBINQANYKUIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2)10-14-13(11-21-17)16(22)18-15(19(14)8-9-20)12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 316.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 929916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).