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

C21H27N3O2S — CID 1299532

IUPAC7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1
InChIInChI=1S/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27)22-19(16-6-4-3-5-7-16)24(18)9-8-23-10-12-25-13-11-23/h3-7H,8-15H2,1-2H3
InChIKeyWSMCEMVCQQSUQF-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.46
Rot. Bonds4

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

7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 1299532) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID1299532
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1
InChIInChI=1S/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27)22-19(16-6-4-3-5-7-16)24(18)9-8-23-10-12-25-13-11-23/h3-7H,8-15H2,1-2H3
InChIKeyWSMCEMVCQQSUQF-UHFFFAOYSA-N
XLogP3.46
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 1299532) is 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1.
What is the InChIKey of 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is WSMCEMVCQQSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27)22-19(16-6-4-3-5-7-16)24(18)9-8-23-10-12-25-13-11-23/h3-7H,8-15H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 385.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 1299532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).