(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide

C22H16ClN5O2 — CID 122312112

IUPAC(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Oc2cc(-n3ccnc3)ncn2)cc1
InChIInChI=1S/C22H16ClN5O2/c23-17-4-1-16(2-5-17)3-10-21(29)27-18-6-8-19(9-7-18)30-22-13-20(25-14-26-22)28-12-11-24-15-28/h1-15H,(H,27,29)/b10-3+
InChIKeyHZKCQMBMYUSCGL-XCVCLJGOSA-N
MW417.86 g/mol
LogP4.76
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide (PubChem CID 122312112) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
PubChem CID122312112
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Oc2cc(-n3ccnc3)ncn2)cc1
InChIInChI=1S/C22H16ClN5O2/c23-17-4-1-16(2-5-17)3-10-21(29)27-18-6-8-19(9-7-18)30-22-13-20(25-14-26-22)28-12-11-24-15-28/h1-15H,(H,27,29)/b10-3+
InChIKeyHZKCQMBMYUSCGL-XCVCLJGOSA-N
XLogP4.76
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122311866
(E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 122311356
2,4-dichloro-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122311868
1-(3-chloro-4-fluorophenyl)-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311934
1-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]cyclopentane-1-carboxamide
CID 122312038
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]prop-2-enamide
CID 122306183
(E)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-phenylprop-2-enamide
CID 122312260
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3,5-dimethylbenzamide
CID 122311892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311988
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122312189
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122312000

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide (CID 122312112) is (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Oc2cc(-n3ccnc3)ncn2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The InChIKey is HZKCQMBMYUSCGL-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c23-17-4-1-16(2-5-17)3-10-21(29)27-18-6-8-19(9-7-18)30-22-13-20(25-14-26-22)28-12-11-24-15-28/h1-15H,(H,27,29)/b10-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide has a molecular weight of 417.86 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122312112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).