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

C12H17N3O4 — CID 136959427

IUPAC4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCCc1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-8-13-9(7-10(16)14-8)15-12(11(17)18)3-5-19-6-4-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyBLBSDLNKSDNDJH-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.38
Rot. Bonds4

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

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid (PubChem CID 136959427) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
PubChem CID136959427
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCCc1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-8-13-9(7-10(16)14-8)15-12(11(17)18)3-5-19-6-4-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyBLBSDLNKSDNDJH-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 136959069
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 136959070
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
2-ethyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959298
4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959423
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959424
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid (CID 136959427) is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid is CCc1nc(NC2(C(=O)O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The InChIKey is BLBSDLNKSDNDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-8-13-9(7-10(16)14-8)15-12(11(17)18)3-5-19-6-4-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid?
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 136959427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).