ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C30H26N4O6 — CID 22110932

IUPACethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C30H26N4O6/c1-2-38-29(36)26-23(31-30(37)32-28(26)24-14-9-17-39-24)19-40-25(35)16-15-21-18-34(22-12-7-4-8-13-22)33-27(21)20-10-5-3-6-11-20/h3-18,28H,2,19H2,1H3,(H2,31,32,37)/b16-15+
InChIKeyAATBDAPHAHDJER-FOCLMDBBSA-N
MW538.56 g/mol
LogP4.56
Rot. Bonds9

About ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 22110932) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID22110932
Molecular FormulaC30H26N4O6
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC Nameethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C30H26N4O6/c1-2-38-29(36)26-23(31-30(37)32-28(26)24-14-9-17-39-24)19-40-25(35)16-15-21-18-34(22-12-7-4-8-13-22)33-27(21)20-10-5-3-6-11-20/h3-18,28H,2,19H2,1H3,(H2,31,32,37)/b16-15+
InChIKeyAATBDAPHAHDJER-FOCLMDBBSA-N
XLogP4.56
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 22110932) is ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AATBDAPHAHDJER-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-2-38-29(36)26-23(31-30(37)32-28(26)24-14-9-17-39-24)19-40-25(35)16-15-21-18-34(22-12-7-4-8-13-22)33-27(21)20-10-5-3-6-11-20/h3-18,28H,2,19H2,1H3,(H2,31,32,37)/b16-15+.
What are the key properties of ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 22110932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).