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

C25H19N3O3 — CID 71473952

IUPACN-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H19N3O3/c1-2-24(29)28-19-7-6-10-22(15-19)31-25-23(16-26-17-27-25)18-11-13-21(14-12-18)30-20-8-4-3-5-9-20/h2-17H,1H2,(H,28,29)
InChIKeyKNVOFUIOWQCKLJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.85
Rot. Bonds7

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

N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 71473952) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID71473952
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC NameN-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H19N3O3/c1-2-24(29)28-19-7-6-10-22(15-19)31-25-23(16-26-17-27-25)18-11-13-21(14-12-18)30-20-8-4-3-5-9-20/h2-17H,1H2,(H,28,29)
InChIKeyKNVOFUIOWQCKLJ-UHFFFAOYSA-N
XLogP5.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US9580449, Example A241
CID 71473856
4,5-Bis(4-methoxyphenyl)pyrimidin-2-amine
CID 3809552
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
Nvp-baw2881
CID 16004702
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 42628508
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
3-isopropyl-N-(3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440297
N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 49820120
N-[3-[5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53317903
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53323175
N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53325423
US9580449, Example A244
CID 71473900

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 71473952) is N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KNVOFUIOWQCKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-2-24(29)28-19-7-6-10-22(15-19)31-25-23(16-26-17-27-25)18-11-13-21(14-12-18)30-20-8-4-3-5-9-20/h2-17H,1H2,(H,28,29).
What are the key properties of N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 409.45 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 71473952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).