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

C21H20ClF2N5O2S — CID 134154935

IUPAC5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)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)cc1F
InChIInChI=1S/C21H20ClF2N5O2S/c1-12(2)32(30,31)19-7-5-4-6-18(19)26-20-16(22)11-25-21(27-20)29-28-13(3)15-9-8-14(23)10-17(15)24/h4-12H,1-3H3,(H2,25,26,27,29)/b28-13+
InChIKeyGKQMBGIFEGSUEB-XODNFHPESA-N
MW479.94 g/mol
LogP5.17
Rot. Bonds7

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

5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134154935) has the molecular formula C21H20ClF2N5O2S and a molecular weight of 479.94 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134154935
Molecular FormulaC21H20ClF2N5O2S
Molecular Weight479.94 g/mol
Exact Mass479.10
IUPAC Name5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)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)cc1F
InChIInChI=1S/C21H20ClF2N5O2S/c1-12(2)32(30,31)19-7-5-4-6-18(19)26-20-16(22)11-25-21(27-20)29-28-13(3)15-9-8-14(23)10-17(15)24/h4-12H,1-3H3,(H2,25,26,27,29)/b28-13+
InChIKeyGKQMBGIFEGSUEB-XODNFHPESA-N
XLogP5.17
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.17
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-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134154935) is 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)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)cc1F.
What is the InChIKey of 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GKQMBGIFEGSUEB-XODNFHPESA-N. The full InChI is InChI=1S/C21H20ClF2N5O2S/c1-12(2)32(30,31)19-7-5-4-6-18(19)26-20-16(22)11-25-21(27-20)29-28-13(3)15-9-8-14(23)10-17(15)24/h4-12H,1-3H3,(H2,25,26,27,29)/b28-13+.
What are the key properties of 5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 479.94 g/mol, XLogP of 5.17, 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-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134154935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).