[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid

C14H23N2O6P — CID 122447940

IUPAC[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid
SMILESCC(C)OCCCOP(=O)(O)C/C=C/Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H23N2O6P/c1-12(2)21-9-5-10-22-23(19,20)11-4-3-7-16-8-6-13(17)15-14(16)18/h3-4,6,8,12H,5,7,9-11H2,1-2H3,(H,19,20)(H,15,17,18)/b4-3+
InChIKeyOMPWVUILTKJDQN-ONEGZZNKSA-N
MW346.32 g/mol
LogP1.11
Rot. Bonds10

About [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid

[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid (PubChem CID 122447940) has the molecular formula C14H23N2O6P and a molecular weight of 346.32 g/mol. Its IUPAC name is [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid
PubChem CID122447940
Molecular FormulaC14H23N2O6P
Molecular Weight346.32 g/mol
Exact Mass346.13
IUPAC Name[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid
SMILESCC(C)OCCCOP(=O)(O)C/C=C/Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H23N2O6P/c1-12(2)21-9-5-10-22-23(19,20)11-4-3-7-16-8-6-13(17)15-14(16)18/h3-4,6,8,12H,5,7,9-11H2,1-2H3,(H,19,20)(H,15,17,18)/b4-3+
InChIKeyOMPWVUILTKJDQN-ONEGZZNKSA-N
XLogP1.11
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione
CID 66876395
1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
CID 53325829
[(2S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 71555228
[(3R,4S)-3-[(2,4-dioxopyrimidin-1-yl)methoxy]-4-hydroxypentyl]phosphonic acid
CID 10638490
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-methoxypropoxy]-methylphosphinic acid
CID 146549589
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
[[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 157380882
CID 73212630
CID 73212630
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
methyl 3-propan-2-yloxypropyl hydrogen phosphate
CID 89017051

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid?
The IUPAC name of [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid (CID 122447940) is [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid.
What is the SMILES notation for [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid?
The canonical SMILES for [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid is CC(C)OCCCOP(=O)(O)C/C=C/Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid?
The InChIKey is OMPWVUILTKJDQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H23N2O6P/c1-12(2)21-9-5-10-22-23(19,20)11-4-3-7-16-8-6-13(17)15-14(16)18/h3-4,6,8,12H,5,7,9-11H2,1-2H3,(H,19,20)(H,15,17,18)/b4-3+.
What are the key properties of [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid?
[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid has a molecular weight of 346.32 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid is sourced from PubChem (CID 122447940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).