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

C20H19ClFN5O2S — CID 134140179

IUPAC5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2)ncc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-13(2)30(28,29)18-6-4-3-5-17(18)25-19-16(21)12-23-20(26-19)27-24-11-14-7-9-15(22)10-8-14/h3-13H,1-2H3,(H2,23,25,26,27)/b24-11+
InChIKeySTKCTXOVMCUJSB-BHGWPJFGSA-N
MW447.92 g/mol
LogP4.64
Rot. Bonds7

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

5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134140179) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134140179
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2)ncc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-13(2)30(28,29)18-6-4-3-5-17(18)25-19-16(21)12-23-20(26-19)27-24-11-14-7-9-15(22)10-8-14/h3-13H,1-2H3,(H2,23,25,26,27)/b24-11+
InChIKeySTKCTXOVMCUJSB-BHGWPJFGSA-N
XLogP4.64
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.64
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)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134140179) is 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is STKCTXOVMCUJSB-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-13(2)30(28,29)18-6-4-3-5-17(18)25-19-16(21)12-23-20(26-19)27-24-11-14-7-9-15(22)10-8-14/h3-13H,1-2H3,(H2,23,25,26,27)/b24-11+.
What are the key properties of 5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 447.92 g/mol, XLogP of 4.64, 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)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134140179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).