4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine

C18H17N7S — CID 19144343

IUPAC4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
SMILESCc1cccc2sc(Nc3ncnc(NNc4ccccc4)c3N)nc12
InChIInChI=1S/C18H17N7S/c1-11-6-5-9-13-15(11)22-18(26-13)23-16-14(19)17(21-10-20-16)25-24-12-7-3-2-4-8-12/h2-10,24H,19H2,1H3,(H2,20,21,22,23,25)
InChIKeyYUVHNIRCPHTTOA-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.16
Rot. Bonds5

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

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine (PubChem CID 19144343) has the molecular formula C18H17N7S and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
PubChem CID19144343
Molecular FormulaC18H17N7S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
SMILESCc1cccc2sc(Nc3ncnc(NNc4ccccc4)c3N)nc12
InChIInChI=1S/C18H17N7S/c1-11-6-5-9-13-15(11)22-18(26-13)23-16-14(19)17(21-10-20-16)25-24-12-7-3-2-4-8-12/h2-10,24H,19H2,1H3,(H2,20,21,22,23,25)
InChIKeyYUVHNIRCPHTTOA-UHFFFAOYSA-N
XLogP4.16
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147799
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19150053
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146973
6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135651
6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22544353
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143328
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19150023
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479
4-N-(2-methylphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144322
2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141313
4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150031

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine (CID 19144343) is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine is Cc1cccc2sc(Nc3ncnc(NNc4ccccc4)c3N)nc12.
What is the InChIKey of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine?
The InChIKey is YUVHNIRCPHTTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7S/c1-11-6-5-9-13-15(11)22-18(26-13)23-16-14(19)17(21-10-20-16)25-24-12-7-3-2-4-8-12/h2-10,24H,19H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine?
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine has a molecular weight of 363.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19144343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).