1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid

C11H16N4O3 — CID 137015830

IUPAC1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid
SMILESNc1c(N2CCCCCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H16N4O3/c12-8-9(13-6-14-10(8)16)15-5-3-1-2-4-7(15)11(17)18/h6-7H,1-5,12H2,(H,17,18)(H,13,14,16)
InChIKeyWUTNOMUDXDUAGF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.19
Rot. Bonds2

About 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid

1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid (PubChem CID 137015830) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid
PubChem CID137015830
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid
SMILESNc1c(N2CCCCCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H16N4O3/c12-8-9(13-6-14-10(8)16)15-5-3-1-2-4-7(15)11(17)18/h6-7H,1-5,12H2,(H,17,18)(H,13,14,16)
InChIKeyWUTNOMUDXDUAGF-UHFFFAOYSA-N
XLogP0.19
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-amino-6-oxo-1H-pyrimidin-4-yl)morpholine-3-carboxylic acid
CID 136959131
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958827
5-amino-4-[2-(aminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136978978
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989704
5-amino-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137007904
1-(4-cyclopropyl-3-oxopyrazin-2-yl)azepane-2-carboxylic acid
CID 64562162
1-(3-hydroxy-2-pyridinyl)piperidine-2-carboxylic acid
CID 71649558
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 137015946
5-amino-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136958154
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 136989684
5-amino-4-(4-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009406
5-amino-4-(4-pyrrolidin-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136978043

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid (CID 137015830) is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid is Nc1c(N2CCCCCC2C(=O)O)nc[nH]c1=O.
What is the InChIKey of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid?
The InChIKey is WUTNOMUDXDUAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-8-9(13-6-14-10(8)16)15-5-3-1-2-4-7(15)11(17)18/h6-7H,1-5,12H2,(H,17,18)(H,13,14,16).
What are the key properties of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid?
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 137015830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).