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

C27H29N5O3S — CID 58985601

IUPAC5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-3-34-23-14-12-20(13-15-23)25-19-30-27(31-21-8-7-11-24(18-21)36(2,28)33)32-26(25)29-16-17-35-22-9-5-4-6-10-22/h4-15,18-19,28H,3,16-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyREUCXFFRBZAASQ-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.81
Rot. Bonds11

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

5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine (PubChem CID 58985601) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
PubChem CID58985601
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-3-34-23-14-12-20(13-15-23)25-19-30-27(31-21-8-7-11-24(18-21)36(2,28)33)32-26(25)29-16-17-35-22-9-5-4-6-10-22/h4-15,18-19,28H,3,16-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyREUCXFFRBZAASQ-UHFFFAOYSA-N
XLogP5.81
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine (CID 58985601) is 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is REUCXFFRBZAASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-34-23-14-12-20(13-15-23)25-19-30-27(31-21-8-7-11-24(18-21)36(2,28)33)32-26(25)29-16-17-35-22-9-5-4-6-10-22/h4-15,18-19,28H,3,16-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 503.63 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).