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

C20H17ClF3N5O2 — CID 164624648

IUPAC4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClF3N5O2/c1-25-18(30)11-3-5-12(6-4-11)28-19-26-10-14(20(22,23)24)17(29-19)27-13-7-8-16(31-2)15(21)9-13/h3-10H,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBTBCDUZQIJRCLF-UHFFFAOYSA-N
MW451.84 g/mol
LogP5.00
Rot. Bonds6

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

4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164624648) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164624648
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC Name4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClF3N5O2/c1-25-18(30)11-3-5-12(6-4-11)28-19-26-10-14(20(22,23)24)17(29-19)27-13-7-8-16(31-2)15(21)9-13/h3-10H,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBTBCDUZQIJRCLF-UHFFFAOYSA-N
XLogP5.00
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.84
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164624648) is 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is BTBCDUZQIJRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-25-18(30)11-3-5-12(6-4-11)28-19-26-10-14(20(22,23)24)17(29-19)27-13-7-8-16(31-2)15(21)9-13/h3-10H,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 451.84 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164624648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).