2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid

C9H13N3O4 — CID 115354683

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid
SMILESCOc1cc(OC)nc(N(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O4/c1-12(5-8(13)14)9-10-6(15-2)4-7(11-9)16-3/h4H,5H2,1-3H3,(H,13,14)
InChIKeyVHSYUWPSMXBVLI-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.01
Rot. Bonds5

About 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid

2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid (PubChem CID 115354683) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid
PubChem CID115354683
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid
SMILESCOc1cc(OC)nc(N(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O4/c1-12(5-8(13)14)9-10-6(15-2)4-7(11-9)16-3/h4H,5H2,1-3H3,(H,13,14)
InChIKeyVHSYUWPSMXBVLI-UHFFFAOYSA-N
XLogP0.01
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid (CID 115354683) is 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid is COc1cc(OC)nc(N(C)CC(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid?
The InChIKey is VHSYUWPSMXBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-12(5-8(13)14)9-10-6(15-2)4-7(11-9)16-3/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid has a molecular weight of 227.22 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid is sourced from PubChem (CID 115354683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).