4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid

C12H17N3O4 — CID 136959181

IUPAC4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1cc(=O)[nH]cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-3-15(10-4-11(16)14-7-13-10)9-6-19-5-8(9)12(17)18/h4,7-9H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyKQTNUBGBQCQNQO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.09
Rot. Bonds5

About 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid

4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 136959181) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID136959181
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1cc(=O)[nH]cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-3-15(10-4-11(16)14-7-13-10)9-6-19-5-8(9)12(17)18/h4,7-9H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyKQTNUBGBQCQNQO-UHFFFAOYSA-N
XLogP0.09
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid (CID 136959181) is 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1cc(=O)[nH]cn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is KQTNUBGBQCQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-15(10-4-11(16)14-7-13-10)9-6-19-5-8(9)12(17)18/h4,7-9H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-4-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).