N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C21H20N4O4 — CID 59174386

IUPACN-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2OC)c1
InChIInChI=1S/C21H20N4O4/c1-4-19(26)23-14-7-6-10-17(12-14)29-20-18(28-3)13-22-21(25-20)24-15-8-5-9-16(11-15)27-2/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25)
InChIKeyNQEKLOWRRXONLQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.15
Rot. Bonds8

About N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 59174386) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID59174386
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2OC)c1
InChIInChI=1S/C21H20N4O4/c1-4-19(26)23-14-7-6-10-17(12-14)29-20-18(28-3)13-22-21(25-20)24-15-8-5-9-16(11-15)27-2/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25)
InChIKeyNQEKLOWRRXONLQ-UHFFFAOYSA-N
XLogP4.15
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.15
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-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 59174386) is N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2OC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is NQEKLOWRRXONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-19(26)23-14-7-6-10-17(12-14)29-20-18(28-3)13-22-21(25-20)24-15-8-5-9-16(11-15)27-2/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 392.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 59174386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).