ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H22ClN3O7 — CID 37147904

IUPACethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O7/c1-2-33-23(31)20-16(27-24(32)28-21(20)13-7-9-14(25)10-8-13)12-34-19(29)11-18-22(30)26-15-5-3-4-6-17(15)35-18/h3-10,18,21H,2,11-12H2,1H3,(H,26,30)(H2,27,28,32)/t18-,21-/m0/s1
InChIKeyFTOUUFLDJRWLTA-RXVVDRJESA-N
MW499.91 g/mol
LogP2.84
Rot. Bonds7

About ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 37147904) has the molecular formula C24H22ClN3O7 and a molecular weight of 499.91 g/mol. Its IUPAC name is ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID37147904
Molecular FormulaC24H22ClN3O7
Molecular Weight499.91 g/mol
Exact Mass499.11
IUPAC Nameethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O7/c1-2-33-23(31)20-16(27-24(32)28-21(20)13-7-9-14(25)10-8-13)12-34-19(29)11-18-22(30)26-15-5-3-4-6-17(15)35-18/h3-10,18,21H,2,11-12H2,1H3,(H,26,30)(H2,27,28,32)/t18-,21-/m0/s1
InChIKeyFTOUUFLDJRWLTA-RXVVDRJESA-N
XLogP2.84
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41137399
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 46675731

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 37147904) is ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FTOUUFLDJRWLTA-RXVVDRJESA-N. The full InChI is InChI=1S/C24H22ClN3O7/c1-2-33-23(31)20-16(27-24(32)28-21(20)13-7-9-14(25)10-8-13)12-34-19(29)11-18-22(30)26-15-5-3-4-6-17(15)35-18/h3-10,18,21H,2,11-12H2,1H3,(H,26,30)(H2,27,28,32)/t18-,21-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.91 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 37147904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).