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

C20H18ClF2N5O2S — CID 134143059

IUPAC5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2F)ncc1Cl
InChIInChI=1S/C20H18ClF2N5O2S/c1-12(2)31(29,30)18-6-4-3-5-17(18)26-19-15(21)11-24-20(27-19)28-25-10-13-7-8-14(22)9-16(13)23/h3-12H,1-2H3,(H2,24,26,27,28)/b25-10+
InChIKeyPVHGQNMQICBDLS-KIBLKLHPSA-N
MW465.91 g/mol
LogP4.78
Rot. Bonds7

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

5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134143059) has the molecular formula C20H18ClF2N5O2S and a molecular weight of 465.91 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134143059
Molecular FormulaC20H18ClF2N5O2S
Molecular Weight465.91 g/mol
Exact Mass465.08
IUPAC Name5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2F)ncc1Cl
InChIInChI=1S/C20H18ClF2N5O2S/c1-12(2)31(29,30)18-6-4-3-5-17(18)26-19-15(21)11-24-20(27-19)28-25-10-13-7-8-14(22)9-16(13)23/h3-12H,1-2H3,(H2,24,26,27,28)/b25-10+
InChIKeyPVHGQNMQICBDLS-KIBLKLHPSA-N
XLogP4.78
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.78
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)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134143059) is 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2F)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PVHGQNMQICBDLS-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2S/c1-12(2)31(29,30)18-6-4-3-5-17(18)26-19-15(21)11-24-20(27-19)28-25-10-13-7-8-14(22)9-16(13)23/h3-12H,1-2H3,(H2,24,26,27,28)/b25-10+.
What are the key properties of 5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 465.91 g/mol, XLogP of 4.78, 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)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134143059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).