2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C22H20ClF3N4O3 — CID 59841819

IUPAC2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCNCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClF3N4O3/c23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26/h1-9,14,27,31H,10-13H2
InChIKeySQXDTPHOIMWBFS-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.67
Rot. Bonds8

About 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 59841819) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID59841819
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCNCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClF3N4O3/c23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26/h1-9,14,27,31H,10-13H2
InChIKeySQXDTPHOIMWBFS-UHFFFAOYSA-N
XLogP4.67
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 59841819) is 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is O=C(OCCNCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SQXDTPHOIMWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26/h1-9,14,27,31H,10-13H2.
What are the key properties of 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 480.87 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59841819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).