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

C22H29N3O2S — CID 664235

IUPAC7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCN2CCOCC2)CO1
InChIInChI=1S/C22H29N3O2S/c1-22(2)15-19-18(16-27-22)21(28)23-20(17-7-4-3-5-8-17)25(19)10-6-9-24-11-13-26-14-12-24/h3-5,7-8H,6,9-16H2,1-2H3
InChIKeyWSTTVPCWHZZWSJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.85
Rot. Bonds5

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

7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 664235) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID664235
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCN2CCOCC2)CO1
InChIInChI=1S/C22H29N3O2S/c1-22(2)15-19-18(16-27-22)21(28)23-20(17-7-4-3-5-8-17)25(19)10-6-9-24-11-13-26-14-12-24/h3-5,7-8H,6,9-16H2,1-2H3
InChIKeyWSTTVPCWHZZWSJ-UHFFFAOYSA-N
XLogP3.85
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.85
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-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 664235) is 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCN2CCOCC2)CO1.
What is the InChIKey of 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is WSTTVPCWHZZWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-22(2)15-19-18(16-27-22)21(28)23-20(17-7-4-3-5-8-17)25(19)10-6-9-24-11-13-26-14-12-24/h3-5,7-8H,6,9-16H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 399.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(3-morpholin-4-ylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 664235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).