ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O6 — CID 7602973

IUPACethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2NCCO)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H25N3O6/c1-3-13-16(18(25)27-4-2)15(22-19(26)21-13)11-28-17(24)12-7-5-6-8-14(12)20-9-10-23/h5-8,13,20,23H,3-4,9-11H2,1-2H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyJLYLLLKALHJRME-ZDUSSCGKSA-N
MW391.42 g/mol
LogP1.16
Rot. Bonds9

About ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7602973) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7602973
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nameethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2NCCO)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H25N3O6/c1-3-13-16(18(25)27-4-2)15(22-19(26)21-13)11-28-17(24)12-7-5-6-8-14(12)20-9-10-23/h5-8,13,20,23H,3-4,9-11H2,1-2H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyJLYLLLKALHJRME-ZDUSSCGKSA-N
XLogP1.16
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976212
ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42899192
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40812549
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7602973) is ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2NCCO)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JLYLLLKALHJRME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-3-13-16(18(25)27-4-2)15(22-19(26)21-13)11-28-17(24)12-7-5-6-8-14(12)20-9-10-23/h5-8,13,20,23H,3-4,9-11H2,1-2H3,(H2,21,22,26)/t13-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7602973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).