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

C23H22Cl2N4O4 — CID 122604567

IUPACN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C23H22Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h5-11H,1,12H2,2-4H3,(H,28,30)(H,26,27,29)
InChIKeyLKIAMRUEISJNJL-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.56
Rot. Bonds9

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

N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 122604567) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID122604567
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C23H22Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h5-11H,1,12H2,2-4H3,(H,28,30)(H,26,27,29)
InChIKeyLKIAMRUEISJNJL-UHFFFAOYSA-N
XLogP5.56
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.56
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-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 122604567) is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)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-methylphenyl]prop-2-enamide?
The InChIKey is LKIAMRUEISJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h5-11H,1,12H2,2-4H3,(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-methylphenyl]prop-2-enamide?
N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 489.36 g/mol, XLogP of 5.56, 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-methylphenyl]prop-2-enamide is sourced from PubChem (CID 122604567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).