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

C20H20ClN5O2S — CID 134153887

IUPAC2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccccc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O2S/c1-14(2)29(27,28)18-11-7-6-10-17(18)24-19-16(21)13-22-20(25-19)26-23-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H2,22,24,25,26)/b23-12+
InChIKeyNWGUQCBGJVDHNE-FSJBWODESA-N
MW429.93 g/mol
LogP4.50
Rot. Bonds7

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

2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134153887) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134153887
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccccc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O2S/c1-14(2)29(27,28)18-11-7-6-10-17(18)24-19-16(21)13-22-20(25-19)26-23-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H2,22,24,25,26)/b23-12+
InChIKeyNWGUQCBGJVDHNE-FSJBWODESA-N
XLogP4.50
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.50
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 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134153887) is 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccccc2)ncc1Cl.
What is the InChIKey of 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NWGUQCBGJVDHNE-FSJBWODESA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-14(2)29(27,28)18-11-7-6-10-17(18)24-19-16(21)13-22-20(25-19)26-23-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H2,22,24,25,26)/b23-12+.
What are the key properties of 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 429.93 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134153887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).