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

C21H19ClF3N5O3S — CID 134142230

IUPAC5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)ncc1Cl
InChIInChI=1S/C21H19ClF3N5O3S/c1-13(2)34(31,32)18-6-4-3-5-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-7-9-15(10-8-14)33-21(23,24)25/h3-13H,1-2H3,(H2,26,28,29,30)/b27-11+
InChIKeyATUIHXRIJCYLPA-LUOAPIJWSA-N
MW513.93 g/mol
LogP5.40
Rot. Bonds8

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

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 134142230) has the molecular formula C21H19ClF3N5O3S and a molecular weight of 513.93 g/mol. Its IUPAC name is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID134142230
Molecular FormulaC21H19ClF3N5O3S
Molecular Weight513.93 g/mol
Exact Mass513.08
IUPAC Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)ncc1Cl
InChIInChI=1S/C21H19ClF3N5O3S/c1-13(2)34(31,32)18-6-4-3-5-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-7-9-15(10-8-14)33-21(23,24)25/h3-13H,1-2H3,(H2,26,28,29,30)/b27-11+
InChIKeyATUIHXRIJCYLPA-LUOAPIJWSA-N
XLogP5.40
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 134142230) is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is ATUIHXRIJCYLPA-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S/c1-13(2)34(31,32)18-6-4-3-5-17(18)28-19-16(22)12-26-20(29-19)30-27-11-14-7-9-15(10-8-14)33-21(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)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 513.93 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 134142230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).