methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate

C21H20N2O4 — CID 10316701

IUPACmethyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1ccc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O4/c1-27-20(25)18(14-16-8-4-2-5-9-16)22-13-12-19(24)23(21(22)26)15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3
InChIKeyTZMSKMGCHCVEFU-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate

methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate (PubChem CID 10316701) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
PubChem CID10316701
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1ccc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O4/c1-27-20(25)18(14-16-8-4-2-5-9-16)22-13-12-19(24)23(21(22)26)15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3
InChIKeyTZMSKMGCHCVEFU-UHFFFAOYSA-N
XLogP2.02
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-1-(3-oxobutan-2-yl)pyrimidine-2,4-dione
CID 102056709
methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
CID 118106583
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 102353220
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
CID 134821366
methyl 3-phenyl-2-triphenylstannylpropanoate
CID 15065445
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate (CID 10316701) is methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1ccc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The InChIKey is TZMSKMGCHCVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-20(25)18(14-16-8-4-2-5-9-16)22-13-12-19(24)23(21(22)26)15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3.
What are the key properties of methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate has a molecular weight of 364.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 10316701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).