5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine

C22H24ClN5O4S — CID 45482647

IUPAC5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C22H24ClN5O4S/c1-31-19-13-15(28-9-11-32-12-10-28)7-8-17(19)26-22-24-14-16(23)21(27-22)25-18-5-3-4-6-20(18)33(2,29)30/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyPTXFLURJVPXYJG-UHFFFAOYSA-N
MW489.99 g/mol
LogP3.87
Rot. Bonds7

About 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 45482647) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID45482647
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C22H24ClN5O4S/c1-31-19-13-15(28-9-11-32-12-10-28)7-8-17(19)26-22-24-14-16(23)21(27-22)25-18-5-3-4-6-20(18)33(2,29)30/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyPTXFLURJVPXYJG-UHFFFAOYSA-N
XLogP3.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 45482647) is 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PTXFLURJVPXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-31-19-13-15(28-9-11-32-12-10-28)7-8-17(19)26-22-24-14-16(23)21(27-22)25-18-5-3-4-6-20(18)33(2,29)30/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 489.99 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 45482647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).