4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H17N5O2S2 — CID 155551828

IUPAC4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C19H17N5O2S2/c1-12-11-20-18(21-13-7-9-14(10-8-13)28(2,25)26)23-17(12)24-19-22-15-5-3-4-6-16(15)27-19/h3-11H,1-2H3,(H2,20,21,22,23,24)
InChIKeyJDLWXFAHNYGPKR-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.29
Rot. Bonds5

About 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155551828) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155551828
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C19H17N5O2S2/c1-12-11-20-18(21-13-7-9-14(10-8-13)28(2,25)26)23-17(12)24-19-22-15-5-3-4-6-16(15)27-19/h3-11H,1-2H3,(H2,20,21,22,23,24)
InChIKeyJDLWXFAHNYGPKR-UHFFFAOYSA-N
XLogP4.29
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155551828) is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JDLWXFAHNYGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-12-11-20-18(21-13-7-9-14(10-8-13)28(2,25)26)23-17(12)24-19-22-15-5-3-4-6-16(15)27-19/h3-11H,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 411.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).