methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

C17H20N4O5 — CID 10713526

IUPACmethyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O5/c1-11-7-21(17(25)19-16(11)24)9-14(22)20(10-15(23)26-2)8-12-5-3-4-6-13(12)18/h3-7H,8-10,18H2,1-2H3,(H,19,24,25)
InChIKeyHRBKJFUCAPCJQW-UHFFFAOYSA-N
MW360.37 g/mol
LogP-0.37
Rot. Bonds6

About methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (PubChem CID 10713526) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
PubChem CID10713526
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O5/c1-11-7-21(17(25)19-16(11)24)9-14(22)20(10-15(23)26-2)8-12-5-3-4-6-13(12)18/h3-7H,8-10,18H2,1-2H3,(H,19,24,25)
InChIKeyHRBKJFUCAPCJQW-UHFFFAOYSA-N
XLogP-0.37
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 10738158
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101177699
methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10569657
N-(2-aminoethyl)-N-(3,3-dimethyl-2-oxobutyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 58903954
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369
methyl 2-(5-amino-2,4-dioxopyrimidin-1-yl)acetate
CID 63799383
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 167509110
methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate
CID 59049599
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (CID 10713526) is methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is COC(=O)CN(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The InChIKey is HRBKJFUCAPCJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-11-7-21(17(25)19-16(11)24)9-14(22)20(10-15(23)26-2)8-12-5-3-4-6-13(12)18/h3-7H,8-10,18H2,1-2H3,(H,19,24,25).
What are the key properties of methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate has a molecular weight of 360.37 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 10713526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).