2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine

C19H17ClN5PS — CID 164853179

IUPAC2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2nc3ccccc3s2)ncc1Cl
InChIInChI=1S/C19H17ClN5PS/c1-26(2)15-9-5-3-7-13(15)22-17-12(20)11-21-18(24-17)25-19-23-14-8-4-6-10-16(14)27-19/h3-11H,1-2H3,(H2,21,22,23,24,25)
InChIKeyHTVXUASIIHRGGW-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.59
Rot. Bonds5

About 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine

2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine (PubChem CID 164853179) has the molecular formula C19H17ClN5PS and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
PubChem CID164853179
Molecular FormulaC19H17ClN5PS
Molecular Weight413.87 g/mol
Exact Mass413.06
IUPAC Name2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2nc3ccccc3s2)ncc1Cl
InChIInChI=1S/C19H17ClN5PS/c1-26(2)15-9-5-3-7-13(15)22-17-12(20)11-21-18(24-17)25-19-23-14-8-4-6-10-16(14)27-19/h3-11H,1-2H3,(H2,21,22,23,24,25)
InChIKeyHTVXUASIIHRGGW-UHFFFAOYSA-N
XLogP5.59
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 164853154
5-chloro-2-N-(2,5-dimethylindazol-6-yl)-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 175899134
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(1H-indol-6-yl)pyrimidine-2,4-diamine
CID 175544803
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
2-N-(6-amino-2-pyridinyl)-5-chloro-4-N-(2-dimethoxyphosphanylphenyl)pyrimidine-2,4-diamine
CID 162715825
5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 155005303
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155559716
4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175584774
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 155520281

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine (CID 164853179) is 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine is CP(C)c1ccccc1Nc1nc(Nc2nc3ccccc3s2)ncc1Cl.
What is the InChIKey of 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HTVXUASIIHRGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN5PS/c1-26(2)15-9-5-3-7-13(15)22-17-12(20)11-21-18(24-17)25-19-23-14-8-4-6-10-16(14)27-19/h3-11H,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 413.87 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 164853179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).