4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid

C13H17N3O4 — CID 136959172

IUPAC4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1cc(=O)[nH]c(C2CC2)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-16(9-6-20-5-8(9)13(18)19)10-4-11(17)15-12(14-10)7-2-3-7/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyZGCOVZJIASSHOQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.18
Rot. Bonds4

About 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid

4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 136959172) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid
PubChem CID136959172
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1cc(=O)[nH]c(C2CC2)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-16(9-6-20-5-8(9)13(18)19)10-4-11(17)15-12(14-10)7-2-3-7/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyZGCOVZJIASSHOQ-UHFFFAOYSA-N
XLogP0.18
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid (CID 136959172) is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid is CN(c1cc(=O)[nH]c(C2CC2)n1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is ZGCOVZJIASSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(9-6-20-5-8(9)13(18)19)10-4-11(17)15-12(14-10)7-2-3-7/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid?
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).