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

C11H15N3O4 — CID 136972251

IUPAC4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNc2cc(=O)[nH]cn2)CCOCC1
InChIInChI=1S/C11H15N3O4/c15-9-5-8(13-7-14-9)12-6-11(10(16)17)1-3-18-4-2-11/h5,7H,1-4,6H2,(H,16,17)(H2,12,13,14,15)
InChIKeyVRPDHLQEHVBFLX-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.06
Rot. Bonds4

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

4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 136972251) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID136972251
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNc2cc(=O)[nH]cn2)CCOCC1
InChIInChI=1S/C11H15N3O4/c15-9-5-8(13-7-14-9)12-6-11(10(16)17)1-3-18-4-2-11/h5,7H,1-4,6H2,(H,16,17)(H2,12,13,14,15)
InChIKeyVRPDHLQEHVBFLX-UHFFFAOYSA-N
XLogP0.06
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959423
4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972250
4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972252
4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972253
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972255
4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 137015919

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 136972251) is 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNc2cc(=O)[nH]cn2)CCOCC1.
What is the InChIKey of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is VRPDHLQEHVBFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c15-9-5-8(13-7-14-9)12-6-11(10(16)17)1-3-18-4-2-11/h5,7H,1-4,6H2,(H,16,17)(H2,12,13,14,15).
What are the key properties of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 136972251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).