2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H26F3N5O4S — CID 118908063

IUPAC2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H26F3N5O4S/c1-35-21-13-17(32-8-10-36-11-9-32)6-7-20(21)30-23-29-15-19(24(25,26)27)22(31-23)28-14-16-4-3-5-18(12-16)37(2,33)34/h3-7,12-13,15H,8-11,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyUTKBUPMRLOCGPJ-UHFFFAOYSA-N
MW537.56 g/mol
LogP4.10
Rot. Bonds8

About 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908063) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908063
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H26F3N5O4S/c1-35-21-13-17(32-8-10-36-11-9-32)6-7-20(21)30-23-29-15-19(24(25,26)27)22(31-23)28-14-16-4-3-5-18(12-16)37(2,33)34/h3-7,12-13,15H,8-11,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyUTKBUPMRLOCGPJ-UHFFFAOYSA-N
XLogP4.10
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908063) is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UTKBUPMRLOCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-35-21-13-17(32-8-10-36-11-9-32)6-7-20(21)30-23-29-15-19(24(25,26)27)22(31-23)28-14-16-4-3-5-18(12-16)37(2,33)34/h3-7,12-13,15H,8-11,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 537.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).