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

C25H32N6O3S — CID 58985645

IUPAC5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCN3CCOCC3)n2)c1
InChIInChI=1S/C25H32N6O3S/c1-3-34-21-9-7-19(8-10-21)23-18-28-25(29-20-5-4-6-22(17-20)35(2,26)32)30-24(23)27-11-12-31-13-15-33-16-14-31/h4-10,17-18,26H,3,11-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyRHWOAVWASORNJU-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.07
Rot. Bonds10

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

5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 58985645) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID58985645
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCN3CCOCC3)n2)c1
InChIInChI=1S/C25H32N6O3S/c1-3-34-21-9-7-19(8-10-21)23-18-28-25(29-20-5-4-6-22(17-20)35(2,26)32)30-24(23)27-11-12-31-13-15-33-16-14-31/h4-10,17-18,26H,3,11-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyRHWOAVWASORNJU-UHFFFAOYSA-N
XLogP4.07
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (CID 58985645) is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCN3CCOCC3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is RHWOAVWASORNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-34-21-9-7-19(8-10-21)23-18-28-25(29-20-5-4-6-22(17-20)35(2,26)32)30-24(23)27-11-12-31-13-15-33-16-14-31/h4-10,17-18,26H,3,11-16H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 496.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58985645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).