4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid

C13H16N4O3 — CID 107543056

IUPAC4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(c1nc(C)cc(C#N)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-3-17(11-7-20-6-10(11)12(18)19)13-15-8(2)4-9(5-14)16-13/h4,10-11H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyYJBLQEQQPAGVBR-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.58
Rot. Bonds4

About 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid

4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 107543056) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID107543056
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(c1nc(C)cc(C#N)n1)C1COCC1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-3-17(11-7-20-6-10(11)12(18)19)13-15-8(2)4-9(5-14)16-13/h4,10-11H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyYJBLQEQQPAGVBR-UHFFFAOYSA-N
XLogP0.58
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid (CID 107543056) is 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid is CCN(c1nc(C)cc(C#N)n1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is YJBLQEQQPAGVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-17(11-7-20-6-10(11)12(18)19)13-15-8(2)4-9(5-14)16-13/h4,10-11H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid?
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107543056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).