2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide

C18H12F3N7O2 — CID 134556467

IUPAC2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3cncnc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C18H12F3N7O2/c19-18(20,21)9-30-16-14(8-23-10-25-16)27-15(29)13-5-6-24-17(28-13)26-12-3-1-11(7-22)2-4-12/h1-6,8,10H,9H2,(H,27,29)(H,24,26,28)
InChIKeyGTWJSUYVWGBQFX-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.08
Rot. Bonds6

About 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide

2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide (PubChem CID 134556467) has the molecular formula C18H12F3N7O2 and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
PubChem CID134556467
Molecular FormulaC18H12F3N7O2
Molecular Weight415.34 g/mol
Exact Mass415.10
IUPAC Name2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3cncnc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C18H12F3N7O2/c19-18(20,21)9-30-16-14(8-23-10-25-16)27-15(29)13-5-6-24-17(28-13)26-12-3-1-11(7-22)2-4-12/h1-6,8,10H,9H2,(H,27,29)(H,24,26,28)
InChIKeyGTWJSUYVWGBQFX-UHFFFAOYSA-N
XLogP3.08
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide (CID 134556467) is 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide is N#Cc1ccc(Nc2nccc(C(=O)Nc3cncnc3OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The InChIKey is GTWJSUYVWGBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7O2/c19-18(20,21)9-30-16-14(8-23-10-25-16)27-15(29)13-5-6-24-17(28-13)26-12-3-1-11(7-22)2-4-12/h1-6,8,10H,9H2,(H,27,29)(H,24,26,28).
What are the key properties of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide has a molecular weight of 415.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134556467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).