2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide

C21H19N5O5S — CID 66931054

IUPAC2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(C4OC=C(C(N)=O)O4)cc3)n2)c1
InChIInChI=1S/C21H19N5O5S/c1-32(28,29)16-4-2-3-15(11-16)25-21-23-10-9-18(26-21)24-14-7-5-13(6-8-14)20-30-12-17(31-20)19(22)27/h2-12,20H,1H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyRWYURYYACXLGJL-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.74
Rot. Bonds7

About 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide

2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide (PubChem CID 66931054) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide
PubChem CID66931054
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(C4OC=C(C(N)=O)O4)cc3)n2)c1
InChIInChI=1S/C21H19N5O5S/c1-32(28,29)16-4-2-3-15(11-16)25-21-23-10-9-18(26-21)24-14-7-5-13(6-8-14)20-30-12-17(31-20)19(22)27/h2-12,20H,1H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyRWYURYYACXLGJL-UHFFFAOYSA-N
XLogP2.74
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
4-N-[2-(3-chlorophenyl)-1,3-dioxol-4-yl]-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66931345
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824538
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
2-[(3S)-3-aminopiperidin-1-yl]-N-(3-methylsulfonylphenyl)pyrimidin-4-amine
CID 155682204
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide?
The IUPAC name of 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide (CID 66931054) is 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide.
What is the SMILES notation for 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide?
The canonical SMILES for 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide is CS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(C4OC=C(C(N)=O)O4)cc3)n2)c1.
What is the InChIKey of 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide?
The InChIKey is RWYURYYACXLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-32(28,29)16-4-2-3-15(11-16)25-21-23-10-9-18(26-21)24-14-7-5-13(6-8-14)20-30-12-17(31-20)19(22)27/h2-12,20H,1H3,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide?
2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-dioxole-4-carboxamide is sourced from PubChem (CID 66931054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).