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

C13H19N3O4 — CID 136959424

IUPAC4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-8(2)11-14-9(7-10(17)15-11)16-13(12(18)19)3-5-20-6-4-13/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyVSCKQHRNILYKHY-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.94
Rot. Bonds4

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

4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid (PubChem CID 136959424) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
PubChem CID136959424
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-8(2)11-14-9(7-10(17)15-11)16-13(12(18)19)3-5-20-6-4-13/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyVSCKQHRNILYKHY-UHFFFAOYSA-N
XLogP0.94
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730424
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136730475
4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958756
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 136959069
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959425
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959426
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959427
2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 137003318
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 137015841
2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 137015885

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid (CID 136959424) is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid is CC(C)c1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The InChIKey is VSCKQHRNILYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)11-14-9(7-10(17)15-11)16-13(12(18)19)3-5-20-6-4-13/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 136959424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).