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

C22H18Cl3FN4O4 — CID 134457618

IUPACN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H18Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h4-9H,1,10H2,2-3H3,(H,29,31)(H,27,28,30)
InChIKeyHMZHFXRQIOLTDG-UHFFFAOYSA-N
MW527.77 g/mol
LogP6.04
Rot. Bonds9

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

N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide (PubChem CID 134457618) has the molecular formula C22H18Cl3FN4O4 and a molecular weight of 527.77 g/mol. Its IUPAC name is N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
PubChem CID134457618
Molecular FormulaC22H18Cl3FN4O4
Molecular Weight527.77 g/mol
Exact Mass526.04
IUPAC NameN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H18Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h4-9H,1,10H2,2-3H3,(H,29,31)(H,27,28,30)
InChIKeyHMZHFXRQIOLTDG-UHFFFAOYSA-N
XLogP6.04
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 56.04
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-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide (CID 134457618) is N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide?
The InChIKey is HMZHFXRQIOLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h4-9H,1,10H2,2-3H3,(H,29,31)(H,27,28,30).
What are the key properties of N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide?
N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide has a molecular weight of 527.77 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 134457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).