4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

C21H20F3N5O2 — CID 164613329

IUPAC4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-25-19(30)14-5-7-15(8-6-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-3-9-16(31-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJZFDAXZSSBHTJX-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.22
Rot. Bonds7

About 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164613329) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164613329
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-25-19(30)14-5-7-15(8-6-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-3-9-16(31-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJZFDAXZSSBHTJX-UHFFFAOYSA-N
XLogP4.22
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164613329) is 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is JZFDAXZSSBHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-25-19(30)14-5-7-15(8-6-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-3-9-16(31-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 431.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).