2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C12H17N3O4 — CID 136959066

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1c(NC2CCCCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-19-9-10(13-6-14-11(9)16)15-8-5-3-2-4-7(8)12(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyRCAHWOIQOXTRCP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.83
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136959066) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136959066
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1c(NC2CCCCC2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-19-9-10(13-6-14-11(9)16)15-8-5-3-2-4-7(8)12(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyRCAHWOIQOXTRCP-UHFFFAOYSA-N
XLogP0.83
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136959066) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is COc1c(NC2CCCCC2C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RCAHWOIQOXTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-9-10(13-6-14-11(9)16)15-8-5-3-2-4-7(8)12(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136959066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).