1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid

C13H17N3O4 — CID 81158895

IUPAC1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H17N3O4/c1-7-9(8(2)15-12(20)14-7)6-10(17)16-13(11(18)19)4-3-5-13/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyJZLVECKGMSXLNL-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.05
Rot. Bonds4

About 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158895) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158895
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H17N3O4/c1-7-9(8(2)15-12(20)14-7)6-10(17)16-13(11(18)19)4-3-5-13/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyJZLVECKGMSXLNL-UHFFFAOYSA-N
XLogP0.05
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 81158895) is 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is JZLVECKGMSXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-9(8(2)15-12(20)14-7)6-10(17)16-13(11(18)19)4-3-5-13/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H,14,15,20).
What are the key properties of 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).