6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane

C20H17F5N4O2 — CID 144502052

IUPAC6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F5N4O2.C2H6/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-2/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1-2H3
InChIKeyKCMAYJKCLNOUKW-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.17
Rot. Bonds5

About 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane

6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane (PubChem CID 144502052) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane
PubChem CID144502052
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F5N4O2.C2H6/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-2/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1-2H3
InChIKeyKCMAYJKCLNOUKW-UHFFFAOYSA-N
XLogP5.17
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane?
The IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane (CID 144502052) is 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane?
The canonical SMILES for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane is CC.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane?
The InChIKey is KCMAYJKCLNOUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O2.C2H6/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-2/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1-2H3.
What are the key properties of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane?
6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane has a molecular weight of 440.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane is sourced from PubChem (CID 144502052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).