6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

C24H29N5O3S — CID 11431274

IUPAC6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H29N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-12,27H,13-15H2,1-3H3,(H4,25,26,28,29)
InChIKeyLUSGQYPAKJPYRG-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.81
Rot. Bonds9

About 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11431274) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11431274
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H29N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-12,27H,13-15H2,1-3H3,(H4,25,26,28,29)
InChIKeyLUSGQYPAKJPYRG-UHFFFAOYSA-N
XLogP3.81
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (CID 11431274) is 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is LUSGQYPAKJPYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-12,27H,13-15H2,1-3H3,(H4,25,26,28,29).
What are the key properties of 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 467.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).