5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine

C19H19ClN6O2S — CID 134138038

IUPAC5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccnc2)ncc1Cl
InChIInChI=1S/C19H19ClN6O2S/c1-13(2)29(27,28)17-8-4-3-7-16(17)24-18-15(20)12-22-19(25-18)26-23-11-14-6-5-9-21-10-14/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+
InChIKeyQUVRJVVAFRMIKE-FOKLQQMPSA-N
MW430.92 g/mol
LogP3.90
Rot. Bonds7

About 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine (PubChem CID 134138038) has the molecular formula C19H19ClN6O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine
PubChem CID134138038
Molecular FormulaC19H19ClN6O2S
Molecular Weight430.92 g/mol
Exact Mass430.10
IUPAC Name5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccnc2)ncc1Cl
InChIInChI=1S/C19H19ClN6O2S/c1-13(2)29(27,28)17-8-4-3-7-16(17)24-18-15(20)12-22-19(25-18)26-23-11-14-6-5-9-21-10-14/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+
InChIKeyQUVRJVVAFRMIKE-FOKLQQMPSA-N
XLogP3.90
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.90
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)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine (CID 134138038) is 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccnc2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine?
The InChIKey is QUVRJVVAFRMIKE-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H19ClN6O2S/c1-13(2)29(27,28)17-8-4-3-7-16(17)24-18-15(20)12-22-19(25-18)26-23-11-14-6-5-9-21-10-14/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+.
What are the key properties of 5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine has a molecular weight of 430.92 g/mol, XLogP of 3.90, 7 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)-pyridin-3-ylmethylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 134138038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).