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

C22H24ClN5O3S — CID 134148182

IUPAC5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(/C(C)=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-14(2)32(29,30)20-8-6-5-7-19(20)25-21-18(23)13-24-22(26-21)28-27-15(3)16-9-11-17(31-4)12-10-16/h5-14H,1-4H3,(H2,24,25,26,28)/b27-15+
InChIKeyPEKQRSRFUKHNAB-JFLMPSFJSA-N
MW473.99 g/mol
LogP4.90
Rot. Bonds8

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

5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134148182) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134148182
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(/C(C)=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-14(2)32(29,30)20-8-6-5-7-19(20)25-21-18(23)13-24-22(26-21)28-27-15(3)16-9-11-17(31-4)12-10-16/h5-14H,1-4H3,(H2,24,25,26,28)/b27-15+
InChIKeyPEKQRSRFUKHNAB-JFLMPSFJSA-N
XLogP4.90
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.90
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-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134148182) is 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(/C(C)=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1.
What is the InChIKey of 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PEKQRSRFUKHNAB-JFLMPSFJSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-14(2)32(29,30)20-8-6-5-7-19(20)25-21-18(23)13-24-22(26-21)28-27-15(3)16-9-11-17(31-4)12-10-16/h5-14H,1-4H3,(H2,24,25,26,28)/b27-15+.
What are the key properties of 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 473.99 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134148182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).