1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane

C24H25BrN2O2S — CID 91443552

IUPAC1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane
SMILESCC.Cc1ccc(-c2sc3c(c2CBr)c(=O)n(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C22H19BrN2O2S.C2H6/c1-14-8-10-16(11-9-14)19-17(12-23)18-20(26)24(2)22(27)25(21(18)28-19)13-15-6-4-3-5-7-15;1-2/h3-11H,12-13H2,1-2H3;1-2H3
InChIKeyQTAAZQSFLANELG-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.71
Rot. Bonds4

About 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane

1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane (PubChem CID 91443552) has the molecular formula C24H25BrN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane
PubChem CID91443552
Molecular FormulaC24H25BrN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.08
IUPAC Name1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane
SMILESCC.Cc1ccc(-c2sc3c(c2CBr)c(=O)n(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C22H19BrN2O2S.C2H6/c1-14-8-10-16(11-9-14)19-17(12-23)18-20(26)24(2)22(27)25(21(18)28-19)13-15-6-4-3-5-7-15;1-2/h3-11H,12-13H2,1-2H3;1-2H3
InChIKeyQTAAZQSFLANELG-UHFFFAOYSA-N
XLogP5.71
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane?
The IUPAC name of 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane (CID 91443552) is 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane is CC.Cc1ccc(-c2sc3c(c2CBr)c(=O)n(C)c(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane?
The InChIKey is QTAAZQSFLANELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S.C2H6/c1-14-8-10-16(11-9-14)19-17(12-23)18-20(26)24(2)22(27)25(21(18)28-19)13-15-6-4-3-5-7-15;1-2/h3-11H,12-13H2,1-2H3;1-2H3.
What are the key properties of 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane?
1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane has a molecular weight of 485.45 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 91443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).