3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C11H16N4O3 — CID 136958834

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESNc1c(NC2CCCC(C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H16N4O3/c12-8-9(13-5-14-10(8)16)15-7-3-1-2-6(4-7)11(17)18/h5-7H,1-4,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyTWVPCYPFDLMDHQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.41
Rot. Bonds3

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958834) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958834
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESNc1c(NC2CCCC(C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H16N4O3/c12-8-9(13-5-14-10(8)16)15-7-3-1-2-6(4-7)11(17)18/h5-7H,1-4,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyTWVPCYPFDLMDHQ-UHFFFAOYSA-N
XLogP0.41
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958834) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is Nc1c(NC2CCCC(C(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is TWVPCYPFDLMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-8-9(13-5-14-10(8)16)15-7-3-1-2-6(4-7)11(17)18/h5-7H,1-4,12H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).