[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate

C21H18N4O7 — CID 55441998

IUPAC[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2n[nH]c(=O)c3ccccc23)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H18N4O7/c1-2-30-19(27)15-13(22-21(29)23-17(15)14-8-5-9-31-14)10-32-20(28)16-11-6-3-4-7-12(11)18(26)25-24-16/h3-9,17H,2,10H2,1H3,(H,25,26)(H2,22,23,29)
InChIKeyNBYSRUABHUVUQE-UHFFFAOYSA-N
MW438.40 g/mol
LogP1.54
Rot. Bonds6

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 55441998) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID55441998
Molecular FormulaC21H18N4O7
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2n[nH]c(=O)c3ccccc23)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H18N4O7/c1-2-30-19(27)15-13(22-21(29)23-17(15)14-8-5-9-31-14)10-32-20(28)16-11-6-3-4-7-12(11)18(26)25-24-16/h3-9,17H,2,10H2,1H3,(H,25,26)(H2,22,23,29)
InChIKeyNBYSRUABHUVUQE-UHFFFAOYSA-N
XLogP1.54
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 22108019
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate
CID 42987716
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568683
ethyl 4-(furan-2-yl)-6-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55480853
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
ethyl 4-(furan-2-yl)-6-[3-(1H-indol-3-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606289
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate (CID 55441998) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate is CCOC(=O)C1=C(COC(=O)c2n[nH]c(=O)c3ccccc23)NC(=O)NC1c1ccco1.
What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is NBYSRUABHUVUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-2-30-19(27)15-13(22-21(29)23-17(15)14-8-5-9-31-14)10-32-20(28)16-11-6-3-4-7-12(11)18(26)25-24-16/h3-9,17H,2,10H2,1H3,(H,25,26)(H2,22,23,29).
What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 438.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 55441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).