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

C14H21N3O4 — CID 136972252

IUPAC4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-9(2)12-16-10(7-11(18)17-12)15-8-14(13(19)20)3-5-21-6-4-14/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyLLLABIGYMABYIU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.19
Rot. Bonds5

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

4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 136972252) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID136972252
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-9(2)12-16-10(7-11(18)17-12)15-8-14(13(19)20)3-5-21-6-4-14/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyLLLABIGYMABYIU-UHFFFAOYSA-N
XLogP1.19
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 136972252) is 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is CC(C)c1nc(NCC2(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]methyl]oxane-4-carboxylic acid?
The InChIKey is LLLABIGYMABYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)12-16-10(7-11(18)17-12)15-8-14(13(19)20)3-5-21-6-4-14/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.19, 5 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]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 136972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).