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

C22H19Cl3N4O4 — CID 134457555

IUPACN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H19Cl3N4O4/c1-4-18(30)28-15-7-5-6-14(23)21(15)29-22-26-9-12(10-27-22)33-11-13-19(24)16(31-2)8-17(32-3)20(13)25/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29)
InChIKeyPJQQHDMMDOTPEL-UHFFFAOYSA-N
MW509.78 g/mol
LogP5.90
Rot. Bonds9

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

N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 134457555) has the molecular formula C22H19Cl3N4O4 and a molecular weight of 509.78 g/mol. Its IUPAC name is N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID134457555
Molecular FormulaC22H19Cl3N4O4
Molecular Weight509.78 g/mol
Exact Mass508.05
IUPAC NameN-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C22H19Cl3N4O4/c1-4-18(30)28-15-7-5-6-14(23)21(15)29-22-26-9-12(10-27-22)33-11-13-19(24)16(31-2)8-17(32-3)20(13)25/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29)
InChIKeyPJQQHDMMDOTPEL-UHFFFAOYSA-N
XLogP5.90
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 55.90
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]phenyl]prop-2-enamide?
The IUPAC name of N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 134457555) is N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]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]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(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]phenyl]prop-2-enamide?
The InChIKey is PJQQHDMMDOTPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O4/c1-4-18(30)28-15-7-5-6-14(23)21(15)29-22-26-9-12(10-27-22)33-11-13-19(24)16(31-2)8-17(32-3)20(13)25/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-chloro-2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 509.78 g/mol, XLogP of 5.90, 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]phenyl]prop-2-enamide is sourced from PubChem (CID 134457555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).