2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid

C8H9N3O5 — CID 28773328

IUPAC2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c1-11(3-5(12)13)7(15)4-2-9-8(16)10-6(4)14/h2H,3H2,1H3,(H,12,13)(H2,9,10,14,16)
InChIKeyQJBWNMFRKSUXQP-UHFFFAOYSA-N
MW227.18 g/mol
LogP-1.78
Rot. Bonds3

About 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid (PubChem CID 28773328) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid
PubChem CID28773328
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c1-11(3-5(12)13)7(15)4-2-9-8(16)10-6(4)14/h2H,3H2,1H3,(H,12,13)(H2,9,10,14,16)
InChIKeyQJBWNMFRKSUXQP-UHFFFAOYSA-N
XLogP-1.78
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 853753
3-(2-Carboxyethyl)thymine
CID 173282
(6-Hydroxy-1,3-Dimethyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidine-5-Carbonyl)glycine
CID 131700132
n3-Carboxymethylthymine
CID 15747554
2-[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid
CID 89904170
N-[1-Hydroxy-2-(4-hydroxy-5-methyl-2-oxopyrimidin-1(2H)-yl)propylidene]alanine
CID 196362
2-[2-(Carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-(Methylamino)-ethylglycine-carbonylmethylene-thymine
CID 3381447
2-Aminoethylglycine-carbonylmethylene-thymine
CID 3382776
N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
CID 49866502
Ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 123627599
2-[5-(Azidomethyl)-2,4-dioxopyrimidin-1-yl]acetic acid
CID 124003219

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid (CID 28773328) is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid?
The InChIKey is QJBWNMFRKSUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-11(3-5(12)13)7(15)4-2-9-8(16)10-6(4)14/h2H,3H2,1H3,(H,12,13)(H2,9,10,14,16).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid?
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of -1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 28773328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).