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

C20H18F3N5O2 — CID 164615893

IUPAC4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H18F3N5O2/c1-24-18(29)12-6-8-13(9-7-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-4-3-5-15(10-14)30-2/h3-11H,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyISYDUUSDYVOGJW-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.35
Rot. Bonds6

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

4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164615893) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164615893
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H18F3N5O2/c1-24-18(29)12-6-8-13(9-7-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-4-3-5-15(10-14)30-2/h3-11H,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyISYDUUSDYVOGJW-UHFFFAOYSA-N
XLogP4.35
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164615893) is 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(OC)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is ISYDUUSDYVOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-24-18(29)12-6-8-13(9-7-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-4-3-5-15(10-14)30-2/h3-11H,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 417.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164615893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).