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

C14H21N3O4 — CID 136958636

IUPAC4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc[nH]c(=O)c2OC)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O4/c1-3-9-4-6-14(7-5-9,13(19)20)17-11-10(21-2)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyLPUVLABBQKJLPQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.61
Rot. Bonds5

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

4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958636) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958636
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc[nH]c(=O)c2OC)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O4/c1-3-9-4-6-14(7-5-9,13(19)20)17-11-10(21-2)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyLPUVLABBQKJLPQ-UHFFFAOYSA-N
XLogP1.61
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958636) is 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2nc[nH]c(=O)c2OC)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is LPUVLABBQKJLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-9-4-6-14(7-5-9,13(19)20)17-11-10(21-2)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).