5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C21H21ClFN5O2S — CID 134140023

IUPAC5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESC/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-13(2)31(29,30)19-7-5-4-6-18(19)25-20-17(22)12-24-21(26-20)28-27-14(3)15-8-10-16(23)11-9-15/h4-13H,1-3H3,(H2,24,25,26,28)/b27-14+
InChIKeyWQLHYGLQUAJXEC-MZJWZYIUSA-N
MW461.95 g/mol
LogP5.03
Rot. Bonds7

About 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134140023) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134140023
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC Name5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESC/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-13(2)31(29,30)19-7-5-4-6-18(19)25-20-17(22)12-24-21(26-20)28-27-14(3)15-8-10-16(23)11-9-15/h4-13H,1-3H3,(H2,24,25,26,28)/b27-14+
InChIKeyWQLHYGLQUAJXEC-MZJWZYIUSA-N
XLogP5.03
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)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 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134140023) is 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is C/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WQLHYGLQUAJXEC-MZJWZYIUSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-13(2)31(29,30)19-7-5-4-6-18(19)25-20-17(22)12-24-21(26-20)28-27-14(3)15-8-10-16(23)11-9-15/h4-13H,1-3H3,(H2,24,25,26,28)/b27-14+.
What are the key properties of 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 461.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134140023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).