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

C19H21ClN2O6 — CID 7750914

IUPACethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C
InChIInChI=1S/C19H21ClN2O6/c1-3-27-18(25)17-11(2)21-19(26)22-14(17)10-28-16(24)9-8-15(23)12-4-6-13(20)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,21,22,26)/t11-/m0/s1
InChIKeyMCBIBVWIWAMQRK-NSHDSACASA-N
MW408.84 g/mol
LogP2.36
Rot. Bonds8

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

ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7750914) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7750914
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Nameethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C
InChIInChI=1S/C19H21ClN2O6/c1-3-27-18(25)17-11(2)21-19(26)22-14(17)10-28-16(24)9-8-15(23)12-4-6-13(20)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,21,22,26)/t11-/m0/s1
InChIKeyMCBIBVWIWAMQRK-NSHDSACASA-N
XLogP2.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl (4R)-6-[[2-[(4-chlorobenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7899220
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl (4R)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
ethyl (4R)-4-methyl-6-[3-(2-methylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7841861
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7750914) is ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MCBIBVWIWAMQRK-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-3-27-18(25)17-11(2)21-19(26)22-14(17)10-28-16(24)9-8-15(23)12-4-6-13(20)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,21,22,26)/t11-/m0/s1.
What are the key properties of ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7750914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).