4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide

C25H26F3N5O3 — CID 42635091

IUPAC4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C25H26F3N5O3/c1-17-22(30-16-31-23(17)32-20-6-8-21(9-7-20)36-25(26,27)28)18-2-4-19(5-3-18)24(34)29-10-11-33-12-14-35-15-13-33/h2-9,16H,10-15H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyLXAWHWYYNABDIY-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.16
Rot. Bonds8

About 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide

4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42635091) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID42635091
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C25H26F3N5O3/c1-17-22(30-16-31-23(17)32-20-6-8-21(9-7-20)36-25(26,27)28)18-2-4-19(5-3-18)24(34)29-10-11-33-12-14-35-15-13-33/h2-9,16H,10-15H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyLXAWHWYYNABDIY-UHFFFAOYSA-N
XLogP4.16
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 42635091) is 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1-c1ccc(C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LXAWHWYYNABDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-17-22(30-16-31-23(17)32-20-6-8-21(9-7-20)36-25(26,27)28)18-2-4-19(5-3-18)24(34)29-10-11-33-12-14-35-15-13-33/h2-9,16H,10-15H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42635091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).