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

C13H19N3O4 — CID 136958590

IUPAC2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
SMILESCOc1c(NC(C(=O)O)C2CCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-10-11(14-7-15-12(10)17)16-9(13(18)19)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyIBHMZGFLMDKFIV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds5

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

2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid (PubChem CID 136958590) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
PubChem CID136958590
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
SMILESCOc1c(NC(C(=O)O)C2CCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-10-11(14-7-15-12(10)17)16-9(13(18)19)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyIBHMZGFLMDKFIV-UHFFFAOYSA-N
XLogP1.22
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid (CID 136958590) is 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid is COc1c(NC(C(=O)O)C2CCCCC2)nc[nH]c1=O.
What is the InChIKey of 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The InChIKey is IBHMZGFLMDKFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-10-11(14-7-15-12(10)17)16-9(13(18)19)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 136958590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).