4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

C14H21N3O4 — CID 136959176

IUPAC4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(c1cc(=O)[nH]c(C(C)C)n1)C1COCC1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-17(10-7-21-6-9(10)14(19)20)11-5-12(18)16-13(15-11)8(2)3/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyVXSZJYJHOXRBGS-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.82
Rot. Bonds5

About 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 136959176) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID136959176
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(c1cc(=O)[nH]c(C(C)C)n1)C1COCC1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-17(10-7-21-6-9(10)14(19)20)11-5-12(18)16-13(15-11)8(2)3/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyVXSZJYJHOXRBGS-UHFFFAOYSA-N
XLogP0.82
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (CID 136959176) is 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is CCN(c1cc(=O)[nH]c(C(C)C)n1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is VXSZJYJHOXRBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-17(10-7-21-6-9(10)14(19)20)11-5-12(18)16-13(15-11)8(2)3/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)(H,15,16,18).
What are the key properties of 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).