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

C26H26FN5O2S — CID 58985569

IUPAC5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C26H26FN5O2S/c1-3-34-22-12-10-19(11-13-22)24-17-30-26(31-21-8-5-9-23(15-21)35(2,28)33)32-25(24)29-16-18-6-4-7-20(27)14-18/h4-15,17,28H,3,16H2,1-2H3,(H2,29,30,31,32)
InChIKeyYYHILPPXZZGFKS-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.07
Rot. Bonds9

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

5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58985569) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58985569
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C26H26FN5O2S/c1-3-34-22-12-10-19(11-13-22)24-17-30-26(31-21-8-5-9-23(15-21)35(2,28)33)32-25(24)29-16-18-6-4-7-20(27)14-18/h4-15,17,28H,3,16H2,1-2H3,(H2,29,30,31,32)
InChIKeyYYHILPPXZZGFKS-UHFFFAOYSA-N
XLogP6.07
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (CID 58985569) is 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YYHILPPXZZGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-3-34-22-12-10-19(11-13-22)24-17-30-26(31-21-8-5-9-23(15-21)35(2,28)33)32-25(24)29-16-18-6-4-7-20(27)14-18/h4-15,17,28H,3,16H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 491.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-N-[(3-fluorophenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).