2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide

C19H13F3N6O2 — CID 134543736

IUPAC2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-30-16-6-7-24-10-15(16)27-17(29)14-5-8-25-18(28-14)26-13-3-1-12(9-23)2-4-13/h1-8,10H,11H2,(H,27,29)(H,25,26,28)
InChIKeyCJHNTUKGOQCWKH-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.68
Rot. Bonds6

About 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide

2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 134543736) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID134543736
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-30-16-6-7-24-10-15(16)27-17(29)14-5-8-25-18(28-14)26-13-3-1-12(9-23)2-4-13/h1-8,10H,11H2,(H,27,29)(H,25,26,28)
InChIKeyCJHNTUKGOQCWKH-UHFFFAOYSA-N
XLogP3.68
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide (CID 134543736) is 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide is N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is CJHNTUKGOQCWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-19(21,22)11-30-16-6-7-24-10-15(16)27-17(29)14-5-8-25-18(28-14)26-13-3-1-12(9-23)2-4-13/h1-8,10H,11H2,(H,27,29)(H,25,26,28).
What are the key properties of 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide?
2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).