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

C12H17N3O4 — CID 136959069

IUPAC3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-7(2)10-13-8(5-9(16)14-10)15-12(11(17)18)3-4-19-6-12/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyYWFBURIVSVDHJH-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.55
Rot. Bonds4

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

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 136959069) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID136959069
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-7(2)10-13-8(5-9(16)14-10)15-12(11(17)18)3-4-19-6-12/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyYWFBURIVSVDHJH-UHFFFAOYSA-N
XLogP0.55
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (CID 136959069) is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is CC(C)c1nc(NC2(C(=O)O)CCOC2)cc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is YWFBURIVSVDHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)10-13-8(5-9(16)14-10)15-12(11(17)18)3-4-19-6-12/h5,7H,3-4,6H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).