4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

C12H17N3O5 — CID 136972254

IUPAC4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCOc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-19-8-9(14-7-15-10(8)16)13-6-12(11(17)18)2-4-20-5-3-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyTYJFFXYCDZWJFZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.07
Rot. Bonds5

About 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 136972254) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID136972254
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCOc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-19-8-9(14-7-15-10(8)16)13-6-12(11(17)18)2-4-20-5-3-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyTYJFFXYCDZWJFZ-UHFFFAOYSA-N
XLogP0.07
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

5-methoxy-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723599
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858000
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboxylic acid
CID 136958849
4-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958855
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-propylpiperidine-4-carboxylic acid
CID 136958859
3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958886
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-methylbutanoic acid
CID 136972301
4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 137015912
2-ethyl-2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
CID 137015916
4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 137016578

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 136972254) is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is COc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O.
What is the InChIKey of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is TYJFFXYCDZWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-8-9(14-7-15-10(8)16)13-6-12(11(17)18)2-4-20-5-3-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 136972254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).