4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine

C19H17N5S2 — CID 19149887

IUPAC4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C19H17N5S2/c1-11-3-6-13(7-4-11)25-18-16(20)17(21-10-22-18)24-19-23-14-8-5-12(2)9-15(14)26-19/h3-10H,20H2,1-2H3,(H,21,22,23,24)
InChIKeyBZHIOLOCXUFPFN-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.18
Rot. Bonds4

About 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine (PubChem CID 19149887) has the molecular formula C19H17N5S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
PubChem CID19149887
Molecular FormulaC19H17N5S2
Molecular Weight379.51 g/mol
Exact Mass379.09
IUPAC Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C19H17N5S2/c1-11-3-6-13(7-4-11)25-18-16(20)17(21-10-22-18)24-19-23-14-8-5-12(2)9-15(14)26-19/h3-10H,20H2,1-2H3,(H,21,22,23,24)
InChIKeyBZHIOLOCXUFPFN-UHFFFAOYSA-N
XLogP5.18
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19136602
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144764
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485
6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540079
4-hydrazinyl-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19149890
6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150164

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine (CID 19149887) is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine is Cc1ccc(Sc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1.
What is the InChIKey of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The InChIKey is BZHIOLOCXUFPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S2/c1-11-3-6-13(7-4-11)25-18-16(20)17(21-10-22-18)24-19-23-14-8-5-12(2)9-15(14)26-19/h3-10H,20H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine has a molecular weight of 379.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19149887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).