N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide

C26H26ClF3N6O2 — CID 68535317

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)C=Cc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C26H26ClF3N6O2/c1-15-24(33-13-11-31-16(2)37)35-26(18-3-7-19(27)8-4-18)36-25(15)34-14-12-32-21(38)10-6-17-5-9-20(28)23(30)22(17)29/h3-10H,11-14H2,1-2H3,(H,31,37)(H,32,38)(H2,33,34,35,36)
InChIKeyHRECVDPAIFYTEC-UHFFFAOYSA-N
MW546.98 g/mol
LogP4.31
Rot. Bonds11

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 68535317) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID68535317
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)C=Cc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C26H26ClF3N6O2/c1-15-24(33-13-11-31-16(2)37)35-26(18-3-7-19(27)8-4-18)36-25(15)34-14-12-32-21(38)10-6-17-5-9-20(28)23(30)22(17)29/h3-10H,11-14H2,1-2H3,(H,31,37)(H,32,38)(H2,33,34,35,36)
InChIKeyHRECVDPAIFYTEC-UHFFFAOYSA-N
XLogP4.31
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide 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

4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467845
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 70697109
4-[2-(4-Chlorophenyl)ethylamino]-6-(2-fluorophenyl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134793360
N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464613
N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide
CID 90677858
2-(4-chlorophenyl)-N-(2-((6-(ethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)acetamide
CID 45502731
2-chloro-4-fluoro-N-(2-{[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)benzamide
CID 45502685
2-chloro-N-(2-((6-(ethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)-6-fluorobenzamide
CID 45502726
4-[4-(4-Chlorobenzoyl)piperazin-1-YL]-2-(3-fluorophenyl)-5,6-dimethylpyrimidine
CID 45959248
4-amino-N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 53367490
4-[[2-(4-Chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one
CID 126788722
2-[5-chloro-6-phenyl-2-(4-trifluoromethylphenyl)-4-pyrimidinylamino]-N,N-dimethylacetamide
CID 9824265

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide (CID 68535317) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide is CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)C=Cc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is HRECVDPAIFYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2/c1-15-24(33-13-11-31-16(2)37)35-26(18-3-7-19(27)8-4-18)36-25(15)34-14-12-32-21(38)10-6-17-5-9-20(28)23(30)22(17)29/h3-10H,11-14H2,1-2H3,(H,31,37)(H,32,38)(H2,33,34,35,36).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 546.98 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 68535317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).