2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C20H18N4O2S2 — CID 42642477

IUPAC2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1ccccc1Cc1nc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIInChI=1S/C20H18N4O2S2/c1-13-5-3-4-6-14(13)11-17-24-18-19(21-12-22-20(18)27-17)23-15-7-9-16(10-8-15)28(2,25)26/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyDFMLSEGUKJRUMK-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.13
Rot. Bonds5

About 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 42642477) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID42642477
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1ccccc1Cc1nc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIInChI=1S/C20H18N4O2S2/c1-13-5-3-4-6-14(13)11-17-24-18-19(21-12-22-20(18)27-17)23-15-7-9-16(10-8-15)28(2,25)26/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyDFMLSEGUKJRUMK-UHFFFAOYSA-N
XLogP4.13
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 42642477) is 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1ccccc1Cc1nc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is DFMLSEGUKJRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-13-5-3-4-6-14(13)11-17-24-18-19(21-12-22-20(18)27-17)23-15-7-9-16(10-8-15)28(2,25)26/h3-10,12H,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 410.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 42642477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).