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

C22H19Cl2FN4O4 — CID 134457621

IUPACN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H19Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29)
InChIKeyAALXHEPRLHLNCZ-UHFFFAOYSA-N
MW493.32 g/mol
LogP5.39
Rot. Bonds9

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

N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (PubChem CID 134457621) has the molecular formula C22H19Cl2FN4O4 and a molecular weight of 493.32 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
PubChem CID134457621
Molecular FormulaC22H19Cl2FN4O4
Molecular Weight493.32 g/mol
Exact Mass492.08
IUPAC NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H19Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29)
InChIKeyAALXHEPRLHLNCZ-UHFFFAOYSA-N
XLogP5.39
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.32
LogP ≤ 55.39
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-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (CID 134457621) is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The InChIKey is AALXHEPRLHLNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide has a molecular weight of 493.32 g/mol, XLogP of 5.39, 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-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 134457621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).