N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C22H22F3N5O4 — CID 118908036

IUPACN-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30)
InChIKeyQETONVMQEVSTJA-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.37
Rot. Bonds8

About N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118908036) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118908036
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC NameN-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30)
InChIKeyQETONVMQEVSTJA-UHFFFAOYSA-N
XLogP4.37
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118908036) is N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is QETONVMQEVSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 477.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118908036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).