[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid

C13H21N2O6P — CID 46231728

IUPAC[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid
SMILESCc1cn(CCOC2(P(=O)(O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O6P/c1-10-9-15(12(17)14-11(10)16)7-8-21-13(22(18,19)20)5-3-2-4-6-13/h9H,2-8H2,1H3,(H,14,16,17)(H2,18,19,20)
InChIKeyJYZKRWZPTQCXOH-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.70
Rot. Bonds5

About [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid

[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid (PubChem CID 46231728) has the molecular formula C13H21N2O6P and a molecular weight of 332.29 g/mol. Its IUPAC name is [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid
PubChem CID46231728
Molecular FormulaC13H21N2O6P
Molecular Weight332.29 g/mol
Exact Mass332.11
IUPAC Name[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid
SMILESCc1cn(CCOC2(P(=O)(O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O6P/c1-10-9-15(12(17)14-11(10)16)7-8-21-13(22(18,19)20)5-3-2-4-6-13/h9H,2-8H2,1H3,(H,14,16,17)(H2,18,19,20)
InChIKeyJYZKRWZPTQCXOH-UHFFFAOYSA-N
XLogP0.70
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclopentyl]phosphonic acid
CID 46231729
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230
1-(2-ethenoxyethyl)-5-methylpyrimidine-2,4-dione
CID 71327942
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpyrimidine-2,4-dione
CID 60734792
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
5-methyl-1-undec-10-enylpyrimidine-2,4-dione
CID 102262411
N-cyclohexyl-N-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]acetamide
CID 102374659

Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid?
The IUPAC name of [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid (CID 46231728) is [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid.
What is the SMILES notation for [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid?
The canonical SMILES for [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid is Cc1cn(CCOC2(P(=O)(O)O)CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid?
The InChIKey is JYZKRWZPTQCXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O6P/c1-10-9-15(12(17)14-11(10)16)7-8-21-13(22(18,19)20)5-3-2-4-6-13/h9H,2-8H2,1H3,(H,14,16,17)(H2,18,19,20).
What are the key properties of [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid?
[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid has a molecular weight of 332.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid is sourced from PubChem (CID 46231728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).