1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

C12H18N4O3 — CID 136958615

IUPAC1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESNc1c(NC2(C(=O)O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-8-9(14-7-15-10(8)17)16-12(11(18)19)5-3-1-2-4-6-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17)
InChIKeyONJXYFNUONZXKM-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.94
Rot. Bonds3

About 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 136958615) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID136958615
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESNc1c(NC2(C(=O)O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-8-9(14-7-15-10(8)17)16-12(11(18)19)5-3-1-2-4-6-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17)
InChIKeyONJXYFNUONZXKM-UHFFFAOYSA-N
XLogP0.94
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (CID 136958615) is 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is Nc1c(NC2(C(=O)O)CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is ONJXYFNUONZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-8-9(14-7-15-10(8)17)16-12(11(18)19)5-3-1-2-4-6-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17).
What are the key properties of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 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)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136958615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).