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

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

ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42985235) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	42985235
Molecular Formula	C22H22N2O7
Molecular Weight	426.43 g/mol
Exact Mass	426.14
IUPAC Name	ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES	CCOC(=O)C1=C(COC(=O)/C=C/c2ccco2)NC(=O)NC1c1ccc(OC)cc1
InChI	InChI=1S/C22H22N2O7/c1-3-29-21(26)19-17(13-31-18(25)11-10-16-5-4-12-30-16)23-22(27)24-20(19)14-6-8-15(28-2)9-7-14/h4-12,20H,3,13H2,1-2H3,(H2,23,24,27)/b11-10+
InChIKey	XWKUYFZSQHACHZ-ZHACJKMWSA-N
XLogP	2.72
TPSA	116.10 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42985235) is ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccco2)NC(=O)NC1c1ccc(OC)cc1.

What is the InChIKey of ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XWKUYFZSQHACHZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-3-29-21(26)19-17(13-31-18(25)11-10-16-5-4-12-30-16)23-22(27)24-20(19)14-6-8-15(28-2)9-7-14/h4-12,20H,3,13H2,1-2H3,(H2,23,24,27)/b11-10+.

What are the key properties of ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42985235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).