4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine

C31H22N2OS — CID 151544113

IUPAC4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine
SMILESCc1cc(Oc2ncnc3ccsc23)ccc1-c1ccc2ccc3c(C)ccc4cc(C)c1c2c43
InChIInChI=1S/C31H22N2OS/c1-17-4-5-21-14-19(3)27-25(10-7-20-6-9-24(17)28(21)29(20)27)23-11-8-22(15-18(23)2)34-31-30-26(12-13-35-30)32-16-33-31/h4-16H,1-3H3
InChIKeyPZBZGDCAPGTZQQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP8.97
Rot. Bonds3

About 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine

4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine (PubChem CID 151544113) has the molecular formula C31H22N2OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine
PubChem CID151544113
Molecular FormulaC31H22N2OS
Molecular Weight470.60 g/mol
Exact Mass470.15
IUPAC Name4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine
SMILESCc1cc(Oc2ncnc3ccsc23)ccc1-c1ccc2ccc3c(C)ccc4cc(C)c1c2c43
InChIInChI=1S/C31H22N2OS/c1-17-4-5-21-14-19(3)27-25(10-7-20-6-9-24(17)28(21)29(20)27)23-11-8-22(15-18(23)2)34-31-30-26(12-13-35-30)32-16-33-31/h4-16H,1-3H3
InChIKeyPZBZGDCAPGTZQQ-UHFFFAOYSA-N
XLogP8.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine (CID 151544113) is 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine is Cc1cc(Oc2ncnc3ccsc23)ccc1-c1ccc2ccc3c(C)ccc4cc(C)c1c2c43.
What is the InChIKey of 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine?
The InChIKey is PZBZGDCAPGTZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2OS/c1-17-4-5-21-14-19(3)27-25(10-7-20-6-9-24(17)28(21)29(20)27)23-11-8-22(15-18(23)2)34-31-30-26(12-13-35-30)32-16-33-31/h4-16H,1-3H3.
What are the key properties of 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine?
4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine has a molecular weight of 470.60 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,10-dimethylpyren-1-yl)-3-methylphenoxy]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 151544113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).