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

C13H20N4O3 — CID 136958633

IUPAC1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc[nH]c(=O)c2N)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-2-8-3-5-13(6-4-8,12(19)20)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyGYWLQSBRFJFFBY-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.19
Rot. Bonds4

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

1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 136958633) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID136958633
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc[nH]c(=O)c2N)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-2-8-3-5-13(6-4-8,12(19)20)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyGYWLQSBRFJFFBY-UHFFFAOYSA-N
XLogP1.19
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.19
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]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 136958633) is 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Nc2nc[nH]c(=O)c2N)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is GYWLQSBRFJFFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-8-3-5-13(6-4-8,12(19)20)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.19, 4 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]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).