1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione

C27H49N2O3P — CID 66876395

IUPAC1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)CCC
InChIInChI=1S/C27H49N2O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-33(32,23-4-2)25-19-17-21-29-22-20-26(30)28-27(29)31/h17,19-20,22H,3-16,18,21,23-25H2,1-2H3,(H,28,30,31)/b19-17+
InChIKeyRIOGRUOLMVTFRD-HTXNQAPBSA-N
MW480.67 g/mol
LogP7.35
Rot. Bonds21

About 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione

1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione (PubChem CID 66876395) has the molecular formula C27H49N2O3P and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione
PubChem CID66876395
Molecular FormulaC27H49N2O3P
Molecular Weight480.67 g/mol
Exact Mass480.35
IUPAC Name1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)CCC
InChIInChI=1S/C27H49N2O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-33(32,23-4-2)25-19-17-21-29-22-20-26(30)28-27(29)31/h17,19-20,22H,3-16,18,21,23-25H2,1-2H3,(H,28,30,31)/b19-17+
InChIKeyRIOGRUOLMVTFRD-HTXNQAPBSA-N
XLogP7.35
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
CID 53325829
[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid
CID 122447940
1-hexadecoxypyrimidine-2,4-dione
CID 177191726
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
CID 73212630
CID 73212630
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
[[(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
2-(2,4-dioxopyrimidin-1-yl)-N-propylacetamide
CID 30662441
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063670
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione (CID 66876395) is 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)CCC.
What is the InChIKey of 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione?
The InChIKey is RIOGRUOLMVTFRD-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H49N2O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-33(32,23-4-2)25-19-17-21-29-22-20-26(30)28-27(29)31/h17,19-20,22H,3-16,18,21,23-25H2,1-2H3,(H,28,30,31)/b19-17+.
What are the key properties of 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione?
1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione has a molecular weight of 480.67 g/mol, XLogP of 7.35, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 66876395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).