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

C18H14ClFN4O4S — CID 66931341

IUPAC4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(F)cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H14ClFN4O4S/c1-29(25,26)12-7-10(20)6-11(8-12)22-18-21-5-4-15(24-18)23-16-13(19)2-3-14-17(16)28-9-27-14/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyUOZZATLJSHEGQW-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.89
Rot. Bonds5

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

4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 66931341) has the molecular formula C18H14ClFN4O4S and a molecular weight of 436.85 g/mol. Its IUPAC name is 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID66931341
Molecular FormulaC18H14ClFN4O4S
Molecular Weight436.85 g/mol
Exact Mass436.04
IUPAC Name4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(F)cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H14ClFN4O4S/c1-29(25,26)12-7-10(20)6-11(8-12)22-18-21-5-4-15(24-18)23-16-13(19)2-3-14-17(16)28-9-27-14/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyUOZZATLJSHEGQW-UHFFFAOYSA-N
XLogP3.89
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25011729
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 66931311
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 42645269
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide
CID 123271894
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
4-N-(3,5-difluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761660
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 66931341) is 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(F)cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1.
What is the InChIKey of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UOZZATLJSHEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4S/c1-29(25,26)12-7-10(20)6-11(8-12)22-18-21-5-4-15(24-18)23-16-13(19)2-3-14-17(16)28-9-27-14/h2-8H,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 436.85 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66931341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).