4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine

C17H18N2S — CID 170897046

IUPAC4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine
SMILESCC1=NC(c2sc(Cc3ccccc3)cc2C)C=CN1
InChIInChI=1S/C17H18N2S/c1-12-10-15(11-14-6-4-3-5-7-14)20-17(12)16-8-9-18-13(2)19-16/h3-10,16H,11H2,1-2H3,(H,18,19)
InChIKeyMSXFDFJCQXPKJM-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.22
Rot. Bonds3

About 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine

4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine (PubChem CID 170897046) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine
PubChem CID170897046
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine
SMILESCC1=NC(c2sc(Cc3ccccc3)cc2C)C=CN1
InChIInChI=1S/C17H18N2S/c1-12-10-15(11-14-6-4-3-5-7-14)20-17(12)16-8-9-18-13(2)19-16/h3-10,16H,11H2,1-2H3,(H,18,19)
InChIKeyMSXFDFJCQXPKJM-UHFFFAOYSA-N
XLogP4.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine?
The IUPAC name of 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine (CID 170897046) is 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine?
The canonical SMILES for 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine is CC1=NC(c2sc(Cc3ccccc3)cc2C)C=CN1.
What is the InChIKey of 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine?
The InChIKey is MSXFDFJCQXPKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-10-15(11-14-6-4-3-5-7-14)20-17(12)16-8-9-18-13(2)19-16/h3-10,16H,11H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine?
4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine has a molecular weight of 282.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-3-methylthiophen-2-yl)-2-methyl-1,4-dihydropyrimidine is sourced from PubChem (CID 170897046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).