(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide

C22H18N4O3 — CID 134154440

IUPAC(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C22H18N4O3/c1-14-13-23-22(24-17-9-6-15(7-10-17)8-11-20(27)26-28)25-21(14)19-12-16-4-2-3-5-18(16)29-19/h2-13,28H,1H3,(H,26,27)(H,23,24,25)/b11-8+
InChIKeyFREGDZUPJZDGER-DHZHZOJOSA-N
MW386.41 g/mol
LogP4.46
Rot. Bonds5

About (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 134154440) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
PubChem CID134154440
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C22H18N4O3/c1-14-13-23-22(24-17-9-6-15(7-10-17)8-11-20(27)26-28)25-21(14)19-12-16-4-2-3-5-18(16)29-19/h2-13,28H,1H3,(H,26,27)(H,23,24,25)/b11-8+
InChIKeyFREGDZUPJZDGER-DHZHZOJOSA-N
XLogP4.46
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide (CID 134154440) is (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide is Cc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is FREGDZUPJZDGER-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-13-23-22(24-17-9-6-15(7-10-17)8-11-20(27)26-28)25-21(14)19-12-16-4-2-3-5-18(16)29-19/h2-13,28H,1H3,(H,26,27)(H,23,24,25)/b11-8+.
What are the key properties of (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 134154440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).