2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid

C12H17N3O4 — CID 90702478

IUPAC2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
SMILESCCCCc1ncc(CC(=O)NCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-3-4-9-13-6-8(12(19)15-9)5-10(16)14-7-11(17)18/h6H,2-5,7H2,1H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyPQOLSWRUWAHARL-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds7

About 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid

2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid (PubChem CID 90702478) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
PubChem CID90702478
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
SMILESCCCCc1ncc(CC(=O)NCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-3-4-9-13-6-8(12(19)15-9)5-10(16)14-7-11(17)18/h6H,2-5,7H2,1H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyPQOLSWRUWAHARL-UHFFFAOYSA-N
XLogP-0.14
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid (CID 90702478) is 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid is CCCCc1ncc(CC(=O)NCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid?
The InChIKey is PQOLSWRUWAHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-4-9-13-6-8(12(19)15-9)5-10(16)14-7-11(17)18/h6H,2-5,7H2,1H3,(H,14,16)(H,17,18)(H,13,15,19).
What are the key properties of 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid?
2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-butyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 90702478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).