N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C15H14BrClF3N5O — CID 21080712

IUPACN-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(Br)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H14BrClF3N5O/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyWUGHCJOFWPYUGW-UHFFFAOYSA-N
MW452.66 g/mol
LogP4.20
Rot. Bonds6

About N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21080712) has the molecular formula C15H14BrClF3N5O and a molecular weight of 452.66 g/mol. Its IUPAC name is N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21080712
Molecular FormulaC15H14BrClF3N5O
Molecular Weight452.66 g/mol
Exact Mass451.00
IUPAC NameN-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(Br)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H14BrClF3N5O/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyWUGHCJOFWPYUGW-UHFFFAOYSA-N
XLogP4.20
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
CID 21081292
N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081224
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21080712) is N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2ccc(Br)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is WUGHCJOFWPYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF3N5O/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 452.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21080712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).