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

C20H22N4O7 — CID 46574534

IUPAC[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c(C)noc2N)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O7/c1-4-29-19(26)15-13(9-30-18(25)14-10(2)24-31-17(14)21)22-20(27)23-16(15)11-5-7-12(28-3)8-6-11/h5-8,16H,4,9,21H2,1-3H3,(H2,22,23,27)
InChIKeyTUKHWGAOEJVODL-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.60
Rot. Bonds7

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

[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 46574534) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID46574534
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c(C)noc2N)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O7/c1-4-29-19(26)15-13(9-30-18(25)14-10(2)24-31-17(14)21)22-20(27)23-16(15)11-5-7-12(28-3)8-6-11/h5-8,16H,4,9,21H2,1-3H3,(H2,22,23,27)
InChIKeyTUKHWGAOEJVODL-UHFFFAOYSA-N
XLogP1.60
TPSA155.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 46574534) is [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(C)noc2N)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is TUKHWGAOEJVODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-4-29-19(26)15-13(9-30-18(25)14-10(2)24-31-17(14)21)22-20(27)23-16(15)11-5-7-12(28-3)8-6-11/h5-8,16H,4,9,21H2,1-3H3,(H2,22,23,27).
What are the key properties of [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46574534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).