4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid

C16H15ClF3N5O3 — CID 21081100

IUPAC4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O3/c1-8(26)21-4-5-22-13-11(16(18,19)20)7-23-15(25-13)24-9-2-3-10(14(27)28)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H,27,28)(H2,22,23,24,25)
InChIKeyHEMDQBBJVGBPHF-UHFFFAOYSA-N
MW417.78 g/mol
LogP3.14
Rot. Bonds7

About 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid

4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid (PubChem CID 21081100) has the molecular formula C16H15ClF3N5O3 and a molecular weight of 417.78 g/mol. Its IUPAC name is 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid
PubChem CID21081100
Molecular FormulaC16H15ClF3N5O3
Molecular Weight417.78 g/mol
Exact Mass417.08
IUPAC Name4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O3/c1-8(26)21-4-5-22-13-11(16(18,19)20)7-23-15(25-13)24-9-2-3-10(14(27)28)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H,27,28)(H2,22,23,24,25)
InChIKeyHEMDQBBJVGBPHF-UHFFFAOYSA-N
XLogP3.14
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid (CID 21081100) is 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid is CC(=O)NCCNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid?
The InChIKey is HEMDQBBJVGBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O3/c1-8(26)21-4-5-22-13-11(16(18,19)20)7-23-15(25-13)24-9-2-3-10(14(27)28)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H,27,28)(H2,22,23,24,25).
What are the key properties of 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid?
4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid has a molecular weight of 417.78 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 21081100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).