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

C13H19N3O4 — CID 136695117

IUPAC4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(NCC2CCC(C(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-10-11(15-7-16-12(10)17)14-6-8-2-4-9(5-3-8)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeySVSVLFMTTBMZHI-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.08
Rot. Bonds5

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

4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 136695117) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID136695117
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(NCC2CCC(C(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-10-11(15-7-16-12(10)17)14-6-8-2-4-9(5-3-8)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeySVSVLFMTTBMZHI-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 136695117) is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is COc1c(NCC2CCC(C(=O)O)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SVSVLFMTTBMZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-10-11(15-7-16-12(10)17)14-6-8-2-4-9(5-3-8)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136695117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).