ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C17H19F3N4O — CID 145135698

IUPACethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(C)ncc2C(F)(F)F)c1.CC
InChIInChI=1S/C15H13F3N4O.C2H6/c1-3-13(23)21-10-5-4-6-11(7-10)22-14-12(15(16,17)18)8-19-9(2)20-14;1-2/h3-8H,1H2,2H3,(H,21,23)(H,19,20,22);1-2H3
InChIKeyYEQIPMFBJQEIGF-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.70
Rot. Bonds4

About ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 145135698) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID145135698
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Nameethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(C)ncc2C(F)(F)F)c1.CC
InChIInChI=1S/C15H13F3N4O.C2H6/c1-3-13(23)21-10-5-4-6-11(7-10)22-14-12(15(16,17)18)8-19-9(2)20-14;1-2/h3-8H,1H2,2H3,(H,21,23)(H,19,20,22);1-2H3
InChIKeyYEQIPMFBJQEIGF-UHFFFAOYSA-N
XLogP4.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]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

N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 144945731
N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296
2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
CID 174786175
CID 145279170
CID 145279170
ethane;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145279179
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175049108
N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 139576004
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000
N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267923

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 145135698) is ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(C)ncc2C(F)(F)F)c1.CC.
What is the InChIKey of ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YEQIPMFBJQEIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O.C2H6/c1-3-13(23)21-10-5-4-6-11(7-10)22-14-12(15(16,17)18)8-19-9(2)20-14;1-2/h3-8H,1H2,2H3,(H,21,23)(H,19,20,22);1-2H3.
What are the key properties of ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 352.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 145135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).