1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

C12H17N3O3 — CID 136958616

IUPAC1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(=O)[nH]cn2)CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10-7-9(13-8-14-10)15-12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,17,18)(H2,13,14,15,16)
InChIKeyFWNXRRSNTQMYPI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.36
Rot. Bonds3

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

1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 136958616) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID136958616
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(=O)[nH]cn2)CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10-7-9(13-8-14-10)15-12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,17,18)(H2,13,14,15,16)
InChIKeyFWNXRRSNTQMYPI-UHFFFAOYSA-N
XLogP1.36
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (CID 136958616) is 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is O=C(O)C1(Nc2cc(=O)[nH]cn2)CCCCCC1.
What is the InChIKey of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is FWNXRRSNTQMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-7-9(13-8-14-10)15-12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136958616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).