5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine

C21H19ClF3N5O2S — CID 134137679

IUPAC5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccc(C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C21H19ClF3N5O2S/c1-13(2)33(31,32)18-9-4-3-8-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-6-5-7-15(10-14)21(23,24)25/h3-13H,1-2H3,(H2,26,28,29,30)/b27-11+
InChIKeyNHEOMGKMIVQQIX-LUOAPIJWSA-N
MW497.93 g/mol
LogP5.52
Rot. Bonds7

About 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 134137679) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID134137679
Molecular FormulaC21H19ClF3N5O2S
Molecular Weight497.93 g/mol
Exact Mass497.09
IUPAC Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccc(C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C21H19ClF3N5O2S/c1-13(2)33(31,32)18-9-4-3-8-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-6-5-7-15(10-14)21(23,24)25/h3-13H,1-2H3,(H2,26,28,29,30)/b27-11+
InChIKeyNHEOMGKMIVQQIX-LUOAPIJWSA-N
XLogP5.52
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 134137679) is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccc(C(F)(F)F)c2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is NHEOMGKMIVQQIX-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S/c1-13(2)33(31,32)18-9-4-3-8-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-6-5-7-15(10-14)21(23,24)25/h3-13H,1-2H3,(H2,26,28,29,30)/b27-11+.
What are the key properties of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 497.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 134137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).