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

C18H14FN5O2S2 — CID 155544101

IUPAC4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H14FN5O2S2/c1-28(25,26)12-8-6-11(7-9-12)21-17-20-10-13(19)16(23-17)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyVUGJTXJFAXFOGN-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.12
Rot. Bonds5

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

4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155544101) has the molecular formula C18H14FN5O2S2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155544101
Molecular FormulaC18H14FN5O2S2
Molecular Weight415.48 g/mol
Exact Mass415.06
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H14FN5O2S2/c1-28(25,26)12-8-6-11(7-9-12)21-17-20-10-13(19)16(23-17)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyVUGJTXJFAXFOGN-UHFFFAOYSA-N
XLogP4.12
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.12
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-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155544101) is 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is VUGJTXJFAXFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S2/c1-28(25,26)12-8-6-11(7-9-12)21-17-20-10-13(19)16(23-17)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-5-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 415.48 g/mol, XLogP of 4.12, 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-fluoro-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155544101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).