methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate

C15H15N3O5 — CID 136700661

IUPACmethyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O5/c1-23-14(21)11(7-9-5-3-2-4-6-9)16-8-10-12(19)17-15(22)18-13(10)20/h2-6,8,11H,7H2,1H3,(H3,17,18,19,20,22)/b16-8+/t11-/m1/s1
InChIKeyULXWZMKJJAJUFM-FNQVVVRFSA-N
MW317.30 g/mol
LogP-0.03
Rot. Bonds5

About methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate

methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate (PubChem CID 136700661) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
PubChem CID136700661
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namemethyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O5/c1-23-14(21)11(7-9-5-3-2-4-6-9)16-8-10-12(19)17-15(22)18-13(10)20/h2-6,8,11H,7H2,1H3,(H3,17,18,19,20,22)/b16-8+/t11-/m1/s1
InChIKeyULXWZMKJJAJUFM-FNQVVVRFSA-N
XLogP-0.03
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 3713857
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135652009
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate
CID 12066633
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 171919299
(2S)-2-amino-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanamide
CID 936687
[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]azanium
CID 4920974
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate (CID 136700661) is methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate?
The InChIKey is ULXWZMKJJAJUFM-FNQVVVRFSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-23-14(21)11(7-9-5-3-2-4-6-9)16-8-10-12(19)17-15(22)18-13(10)20/h2-6,8,11H,7H2,1H3,(H3,17,18,19,20,22)/b16-8+/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate?
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate has a molecular weight of 317.30 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 136700661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).