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

C21H24N4O5 — CID 8657531

IUPAC[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3nc(C)c(C)nc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C21H24N4O5/c1-5-14-18(20(27)29-6-2)17(25-21(28)24-14)10-30-19(26)13-7-8-15-16(9-13)23-12(4)11(3)22-15/h7-9,14H,5-6,10H2,1-4H3,(H2,24,25,28)/t14-/m0/s1
InChIKeyXRHBRUZXCUQTND-AWEZNQCLSA-N
MW412.45 g/mol
LogP2.31
Rot. Bonds6

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

[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8657531) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8657531
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3nc(C)c(C)nc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C21H24N4O5/c1-5-14-18(20(27)29-6-2)17(25-21(28)24-14)10-30-19(26)13-7-8-15-16(9-13)23-12(4)11(3)22-15/h7-9,14H,5-6,10H2,1-4H3,(H2,24,25,28)/t14-/m0/s1
InChIKeyXRHBRUZXCUQTND-AWEZNQCLSA-N
XLogP2.31
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-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 (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18123442
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8021746
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4R)-4-ethyl-6-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7877964

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate (CID 8657531) is [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc3nc(C)c(C)nc3c2)NC(=O)N[C@H]1CC.
What is the InChIKey of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is XRHBRUZXCUQTND-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-14-18(20(27)29-6-2)17(25-21(28)24-14)10-30-19(26)13-7-8-15-16(9-13)23-12(4)11(3)22-15/h7-9,14H,5-6,10H2,1-4H3,(H2,24,25,28)/t14-/m0/s1.
What are the key properties of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate?
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8657531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).