[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate

C19H20ClN3O5 — CID 502183

IUPAC[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClN3O5/c1-12-10-23(18(25)22-17(12)24)16-7-6-15(28-16)11-27-19(26)21-9-8-13-2-4-14(20)5-3-13/h2-7,10,15-16H,8-9,11H2,1H3,(H,21,26)(H,22,24,25)/t15-,16+/m0/s1
InChIKeyMSTCJQMAKQXEQJ-JKSUJKDBSA-N
MW405.84 g/mol
LogP1.92
Rot. Bonds6

About [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 502183) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate
PubChem CID502183
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClN3O5/c1-12-10-23(18(25)22-17(12)24)16-7-6-15(28-16)11-27-19(26)21-9-8-13-2-4-14(20)5-3-13/h2-7,10,15-16H,8-9,11H2,1H3,(H,21,26)(H,22,24,25)/t15-,16+/m0/s1
InChIKeyMSTCJQMAKQXEQJ-JKSUJKDBSA-N
XLogP1.92
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
5-methyl-1-[(2R,5R)-5-(2-phosphanylethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 45113936
1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 21146706
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate
CID 135465431
3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 100930246
N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
CID 56849746
methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 516170
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate (CID 502183) is [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate is Cc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is MSTCJQMAKQXEQJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-12-10-23(18(25)22-17(12)24)16-7-6-15(28-16)11-27-19(26)21-9-8-13-2-4-14(20)5-3-13/h2-7,10,15-16H,8-9,11H2,1H3,(H,21,26)(H,22,24,25)/t15-,16+/m0/s1.
What are the key properties of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate?
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 405.84 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 502183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).