methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

C24H22F2N4O3 — CID 66911948

IUPACmethyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
InChIKeyLIRPAOVCJCZPFX-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.90
Rot. Bonds8

About methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 66911948) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
PubChem CID66911948
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Namemethyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
InChIKeyLIRPAOVCJCZPFX-UHFFFAOYSA-N
XLogP3.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate with MolForge

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Related Compounds

methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 66912017
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 66911929
methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 66912040
(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 161369876
5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid
CID 66912076
2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
CID 141149661
sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 23715734
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268
sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 69378684
methyl (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-(1-methoxybutan-2-yloxy)phenyl]pent-4-enoate
CID 24759070
(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 129017967
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
CID 66911988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The IUPAC name of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 66911948) is methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The canonical SMILES for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The InChIKey is LIRPAOVCJCZPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31).
What are the key properties of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 452.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 66911948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).