[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide

C15H10ClF6N5 — CID 11373215

IUPAC[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
SMILESCCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1
InChIInChI=1S/C15H10ClF6N5/c1-2-27(6-23)14-25-12(16)11(13(26-14)24-5-15(20,21)22)10-8(18)3-7(17)4-9(10)19/h3-4H,2,5H2,1H3,(H,24,25,26)
InChIKeyAXBYKBJRPSKKRG-UHFFFAOYSA-N
MW409.72 g/mol
LogP4.50
Rot. Bonds5

About [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide

[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide (PubChem CID 11373215) has the molecular formula C15H10ClF6N5 and a molecular weight of 409.72 g/mol. Its IUPAC name is [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
PubChem CID11373215
Molecular FormulaC15H10ClF6N5
Molecular Weight409.72 g/mol
Exact Mass409.05
IUPAC Name[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
SMILESCCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1
InChIInChI=1S/C15H10ClF6N5/c1-2-27(6-23)14-25-12(16)11(13(26-14)24-5-15(20,21)22)10-8(18)3-7(17)4-9(10)19/h3-4H,2,5H2,1H3,(H,24,25,26)
InChIKeyAXBYKBJRPSKKRG-UHFFFAOYSA-N
XLogP4.50
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide?
The IUPAC name of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide (CID 11373215) is [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide.
What is the SMILES notation for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide?
The canonical SMILES for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide is CCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1.
What is the InChIKey of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide?
The InChIKey is AXBYKBJRPSKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6N5/c1-2-27(6-23)14-25-12(16)11(13(26-14)24-5-15(20,21)22)10-8(18)3-7(17)4-9(10)19/h3-4H,2,5H2,1H3,(H,24,25,26).
What are the key properties of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide?
[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide has a molecular weight of 409.72 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide is sourced from PubChem (CID 11373215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).