2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid

C14H13N3O5 — CID 22737589

IUPAC2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESNc1ccn(C(C(=O)O)C(=O)OCc2ccccc2)c(=O)n1
InChIInChI=1S/C14H13N3O5/c15-10-6-7-17(14(21)16-10)11(12(18)19)13(20)22-8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,18,19)(H2,15,16,21)
InChIKeyNEVATZIJTAPPJT-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.19
Rot. Bonds5

About 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid

2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 22737589) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID22737589
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESNc1ccn(C(C(=O)O)C(=O)OCc2ccccc2)c(=O)n1
InChIInChI=1S/C14H13N3O5/c15-10-6-7-17(14(21)16-10)11(12(18)19)13(20)22-8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,18,19)(H2,15,16,21)
InChIKeyNEVATZIJTAPPJT-UHFFFAOYSA-N
XLogP0.19
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
4-amino-1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxyethyl]pyrimidin-2-one
CID 71218250
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
CID 57142158
CID 57142158
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid (CID 22737589) is 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid is Nc1ccn(C(C(=O)O)C(=O)OCc2ccccc2)c(=O)n1.
What is the InChIKey of 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is NEVATZIJTAPPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c15-10-6-7-17(14(21)16-10)11(12(18)19)13(20)22-8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,18,19)(H2,15,16,21).
What are the key properties of 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid?
2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 303.27 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 22737589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).