5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C27H26F3N5O2S — CID 58985687

IUPAC5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C27H26F3N5O2S/c1-3-37-21-13-11-18(12-14-21)23-17-33-26(34-20-8-6-9-22(15-20)38(2,31)36)35-25(23)32-16-19-7-4-5-10-24(19)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H2,32,33,34,35)
InChIKeyGNKWAVXVHQWKSF-UHFFFAOYSA-N
MW541.60 g/mol
LogP6.95
Rot. Bonds9

About 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 58985687) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID58985687
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C27H26F3N5O2S/c1-3-37-21-13-11-18(12-14-21)23-17-33-26(34-20-8-6-9-22(15-20)38(2,31)36)35-25(23)32-16-19-7-4-5-10-24(19)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H2,32,33,34,35)
InChIKeyGNKWAVXVHQWKSF-UHFFFAOYSA-N
XLogP6.95
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 58985687) is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GNKWAVXVHQWKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-3-37-21-13-11-18(12-14-21)23-17-33-26(34-20-8-6-9-22(15-20)38(2,31)36)35-25(23)32-16-19-7-4-5-10-24(19)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 541.60 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).