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

C22H31N3OS — CID 2005759

IUPAC1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCCN(CC)CCn1c(-c2ccc(C)cc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C22H31N3OS/c1-6-24(7-2)12-13-25-19-14-22(4,5)26-15-18(19)21(27)23-20(25)17-10-8-16(3)9-11-17/h8-11H,6-7,12-15H2,1-5H3
InChIKeyBOEFQIDOUBHAGI-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.78
Rot. Bonds6

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

1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 2005759) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID2005759
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCCN(CC)CCn1c(-c2ccc(C)cc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C22H31N3OS/c1-6-24(7-2)12-13-25-19-14-22(4,5)26-15-18(19)21(27)23-20(25)17-10-8-16(3)9-11-17/h8-11H,6-7,12-15H2,1-5H3
InChIKeyBOEFQIDOUBHAGI-UHFFFAOYSA-N
XLogP4.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.78
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-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 2005759) is 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is CCN(CC)CCn1c(-c2ccc(C)cc2)nc(=S)c2c1CC(C)(C)OC2.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is BOEFQIDOUBHAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-6-24(7-2)12-13-25-19-14-22(4,5)26-15-18(19)21(27)23-20(25)17-10-8-16(3)9-11-17/h8-11H,6-7,12-15H2,1-5H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 385.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).