2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C21H20F3N5O3 — CID 139401713

IUPAC2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c1-25-19(30)12-7-4-5-8-14(12)27-18-13(21(22,23)24)11-26-20(29-18)28-15-9-6-10-16(31-2)17(15)32-3/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyCSWHNMDSRUFLPO-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.36
Rot. Bonds7

About 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 139401713) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID139401713
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c1-25-19(30)12-7-4-5-8-14(12)27-18-13(21(22,23)24)11-26-20(29-18)28-15-9-6-10-16(31-2)17(15)32-3/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyCSWHNMDSRUFLPO-UHFFFAOYSA-N
XLogP4.36
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 139401713) is 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is CSWHNMDSRUFLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-25-19(30)12-7-4-5-8-14(12)27-18-13(21(22,23)24)11-26-20(29-18)28-15-9-6-10-16(31-2)17(15)32-3/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 447.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 139401713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).