2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H20Cl2N2O3 — CID 983275

IUPAC2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C
InChIInChI=1S/C21H20Cl2N2O3/c1-13-18(20(26)28-11-10-14-6-4-3-5-7-14)19(24-21(27)25(13)2)15-8-9-16(22)17(23)12-15/h3-9,12,19H,10-11H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyPJLHXMDGZQAADM-IBGZPJMESA-N
MW419.31 g/mol
LogP4.75
Rot. Bonds5

About 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 983275) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID983275
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C
InChIInChI=1S/C21H20Cl2N2O3/c1-13-18(20(26)28-11-10-14-6-4-3-5-7-14)19(24-21(27)25(13)2)15-8-9-16(22)17(23)12-15/h3-9,12,19H,10-11H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyPJLHXMDGZQAADM-IBGZPJMESA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274
2-phenylethyl (6S)-3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 1018864
2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3786544
2-phenylethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3728094
2-phenylethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038031
2-phenylethyl 6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2867594
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 983275) is 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C.
What is the InChIKey of 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PJLHXMDGZQAADM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-13-18(20(26)28-11-10-14-6-4-3-5-7-14)19(24-21(27)25(13)2)15-8-9-16(22)17(23)12-15/h3-9,12,19H,10-11H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 419.31 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 983275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).