3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C25H26ClF6N9O4 — CID 87311138

IUPAC3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Cl)ncc1C(F)(F)F.CC(=O)NCCNc1nc(Nc2cccc(C(=O)O)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N5O3.C9H10ClF3N4O/c1-9(25)20-5-6-21-13-12(16(17,18)19)8-22-15(24-13)23-11-4-2-3-10(7-11)14(26)27;1-5(18)14-2-3-15-7-6(9(11,12)13)4-16-8(10)17-7/h2-4,7-8H,5-6H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24);4H,2-3H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyAVNYLGCSHPTELC-UHFFFAOYSA-N
MW665.98 g/mol
LogP4.18
Rot. Bonds11

About 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 87311138) has the molecular formula C25H26ClF6N9O4 and a molecular weight of 665.98 g/mol. Its IUPAC name is 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID87311138
Molecular FormulaC25H26ClF6N9O4
Molecular Weight665.98 g/mol
Exact Mass665.17
IUPAC Name3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Cl)ncc1C(F)(F)F.CC(=O)NCCNc1nc(Nc2cccc(C(=O)O)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N5O3.C9H10ClF3N4O/c1-9(25)20-5-6-21-13-12(16(17,18)19)8-22-15(24-13)23-11-4-2-3-10(7-11)14(26)27;1-5(18)14-2-3-15-7-6(9(11,12)13)4-16-8(10)17-7/h2-4,7-8H,5-6H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24);4H,2-3H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyAVNYLGCSHPTELC-UHFFFAOYSA-N
XLogP4.18
TPSA183.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.98
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 87311138) is 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Cl)ncc1C(F)(F)F.CC(=O)NCCNc1nc(Nc2cccc(C(=O)O)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is AVNYLGCSHPTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3.C9H10ClF3N4O/c1-9(25)20-5-6-21-13-12(16(17,18)19)8-22-15(24-13)23-11-4-2-3-10(7-11)14(26)27;1-5(18)14-2-3-15-7-6(9(11,12)13)4-16-8(10)17-7/h2-4,7-8H,5-6H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24);4H,2-3H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 665.98 g/mol, XLogP of 4.18, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;N-[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 87311138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).