N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C22H20F2N4O4 — CID 122606542

IUPACN-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C22H20F2N4O4/c1-4-19(29)27-15-7-5-6-8-16(15)28-22-25-10-13(11-26-22)32-12-14-20(23)17(30-2)9-18(31-3)21(14)24/h4-11H,1,12H2,2-3H3,(H,27,29)(H,25,26,28)
InChIKeyXAHULVPUYSIBDC-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.22
Rot. Bonds9

About N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122606542) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122606542
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC NameN-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C22H20F2N4O4/c1-4-19(29)27-15-7-5-6-8-16(15)28-22-25-10-13(11-26-22)32-12-14-20(23)17(30-2)9-18(31-3)21(14)24/h4-11H,1,12H2,2-3H3,(H,27,29)(H,25,26,28)
InChIKeyXAHULVPUYSIBDC-UHFFFAOYSA-N
XLogP4.22
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 122606542) is N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1.
What is the InChIKey of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XAHULVPUYSIBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-4-19(29)27-15-7-5-6-8-16(15)28-22-25-10-13(11-26-22)32-12-14-20(23)17(30-2)9-18(31-3)21(14)24/h4-11H,1,12H2,2-3H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 442.42 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122606542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).