4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

C18H14ClN5O2S2 — CID 155518010

IUPAC4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(Cl)cc4s3)n2)cc1
InChIInChI=1S/C18H14ClN5O2S2/c1-28(25,26)13-5-3-12(4-6-13)21-17-20-9-8-16(23-17)24-18-22-14-7-2-11(19)10-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyYNBDGVKQPXQFIQ-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.63
Rot. Bonds5

About 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155518010) has the molecular formula C18H14ClN5O2S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155518010
Molecular FormulaC18H14ClN5O2S2
Molecular Weight431.93 g/mol
Exact Mass431.03
IUPAC Name4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(Cl)cc4s3)n2)cc1
InChIInChI=1S/C18H14ClN5O2S2/c1-28(25,26)13-5-3-12(4-6-13)21-17-20-9-8-16(23-17)24-18-22-14-7-2-11(19)10-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyYNBDGVKQPXQFIQ-UHFFFAOYSA-N
XLogP4.63
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
CID 114052440
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-amine
CID 91315344
6-chloro-N-(3,4-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79527734
6-chloro-N-(4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-amine
CID 79525686
4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 143391612
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
CID 21008700
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-5-sulfonamide
CID 43456406
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 79126584

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155518010) is 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(Cl)cc4s3)n2)cc1.
What is the InChIKey of 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YNBDGVKQPXQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S2/c1-28(25,26)13-5-3-12(4-6-13)21-17-20-9-8-16(23-17)24-18-22-14-7-2-11(19)10-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 431.93 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155518010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).