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

C27H26F3N5O2S — CID 58985540

IUPAC5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C27H26F3N5O2S/c1-3-37-22-13-9-19(10-14-22)24-17-33-26(34-21-5-4-6-23(15-21)38(2,31)36)35-25(24)32-16-18-7-11-20(12-8-18)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H2,32,33,34,35)
InChIKeyXUTGWNZLQFBKLR-UHFFFAOYSA-N
MW541.60 g/mol
LogP6.95
Rot. Bonds9

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

5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 58985540) 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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID58985540
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C27H26F3N5O2S/c1-3-37-22-13-9-19(10-14-22)24-17-33-26(34-21-5-4-6-23(15-21)38(2,31)36)35-25(24)32-16-18-7-11-20(12-8-18)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H2,32,33,34,35)
InChIKeyXUTGWNZLQFBKLR-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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 58985540) is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XUTGWNZLQFBKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-3-37-22-13-9-19(10-14-22)24-17-33-26(34-21-5-4-6-23(15-21)38(2,31)36)35-25(24)32-16-18-7-11-20(12-8-18)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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).