N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C20H16ClFN4O3 — CID 53319302

IUPACN-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(F)cc3OC)ncc2Cl)c1
InChIInChI=1S/C20H16ClFN4O3/c1-3-18(27)24-13-5-4-6-14(10-13)29-19-15(21)11-23-20(26-19)25-16-8-7-12(22)9-17(16)28-2/h3-11H,1H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyIVRVQNYHBDCDMQ-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.94
Rot. Bonds7

About N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 53319302) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID53319302
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC NameN-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(F)cc3OC)ncc2Cl)c1
InChIInChI=1S/C20H16ClFN4O3/c1-3-18(27)24-13-5-4-6-14(10-13)29-19-15(21)11-23-20(26-19)25-16-8-7-12(22)9-17(16)28-2/h3-11H,1H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyIVRVQNYHBDCDMQ-UHFFFAOYSA-N
XLogP4.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159652493
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 161476240
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 53319302) is N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(F)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IVRVQNYHBDCDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-3-18(27)24-13-5-4-6-14(10-13)29-19-15(21)11-23-20(26-19)25-16-8-7-12(22)9-17(16)28-2/h3-11H,1H2,2H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 414.82 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 53319302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).