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

C12H17N3O4 — CID 137015919

IUPAC4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-8-14-9(6-10(16)15-8)13-7-12(11(17)18)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyXQLMTDLOQHHSDW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.37
Rot. Bonds4

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

4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 137015919) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID137015919
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-8-14-9(6-10(16)15-8)13-7-12(11(17)18)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyXQLMTDLOQHHSDW-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 137015919) is 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is Cc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is XQLMTDLOQHHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-14-9(6-10(16)15-8)13-7-12(11(17)18)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 137015919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).