4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine

C20H26N2OS — CID 4871382

IUPAC4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
SMILESCCCCSc1nc(-c2cccc(C)c2)nc2c1COC(C)(C)C2
InChIInChI=1S/C20H26N2OS/c1-5-6-10-24-19-16-13-23-20(3,4)12-17(16)21-18(22-19)15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3
InChIKeyKAENQPIGRXTWCB-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.20
Rot. Bonds5

About 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine

4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine (PubChem CID 4871382) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
PubChem CID4871382
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
SMILESCCCCSc1nc(-c2cccc(C)c2)nc2c1COC(C)(C)C2
InChIInChI=1S/C20H26N2OS/c1-5-6-10-24-19-16-13-23-20(3,4)12-17(16)21-18(22-19)15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3
InChIKeyKAENQPIGRXTWCB-UHFFFAOYSA-N
XLogP5.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The IUPAC name of 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine (CID 4871382) is 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine.
What is the SMILES notation for 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The canonical SMILES for 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine is CCCCSc1nc(-c2cccc(C)c2)nc2c1COC(C)(C)C2.
What is the InChIKey of 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The InChIKey is KAENQPIGRXTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-5-6-10-24-19-16-13-23-20(3,4)12-17(16)21-18(22-19)15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3.
What are the key properties of 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine has a molecular weight of 342.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine is sourced from PubChem (CID 4871382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).