2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid

C8H11N3O4 — CID 136958338

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
SMILESCOc1c(N(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-11(3-5(12)13)7-6(15-2)8(14)10-4-9-7/h4H,3H2,1-2H3,(H,12,13)(H,9,10,14)
InChIKeyFCOTVTUMQUOOOH-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.70
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid (PubChem CID 136958338) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
PubChem CID136958338
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
SMILESCOc1c(N(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-11(3-5(12)13)7-6(15-2)8(14)10-4-9-7/h4H,3H2,1-2H3,(H,12,13)(H,9,10,14)
InChIKeyFCOTVTUMQUOOOH-UHFFFAOYSA-N
XLogP-0.70
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid (CID 136958338) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid is COc1c(N(C)CC(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid?
The InChIKey is FCOTVTUMQUOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-11(3-5(12)13)7-6(15-2)8(14)10-4-9-7/h4H,3H2,1-2H3,(H,12,13)(H,9,10,14).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid has a molecular weight of 213.19 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid is sourced from PubChem (CID 136958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).