1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione

C17H27N2O5P — CID 11337676

IUPAC1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione
SMILESCCCC(=C=C(C)Cn1cc(C)c(=O)[nH]c1=O)P(=O)(OCC)OCC
InChIInChI=1S/C17H27N2O5P/c1-6-9-15(25(22,23-7-2)24-8-3)10-13(4)11-19-12-14(5)16(20)18-17(19)21/h12H,6-9,11H2,1-5H3,(H,18,20,21)
InChIKeyYRQFTGQBZMICAL-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.34
Rot. Bonds9

About 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione

1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione (PubChem CID 11337676) has the molecular formula C17H27N2O5P and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione
PubChem CID11337676
Molecular FormulaC17H27N2O5P
Molecular Weight370.39 g/mol
Exact Mass370.17
IUPAC Name1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione
SMILESCCCC(=C=C(C)Cn1cc(C)c(=O)[nH]c1=O)P(=O)(OCC)OCC
InChIInChI=1S/C17H27N2O5P/c1-6-9-15(25(22,23-7-2)24-8-3)10-13(4)11-19-12-14(5)16(20)18-17(19)21/h12H,6-9,11H2,1-5H3,(H,18,20,21)
InChIKeyYRQFTGQBZMICAL-UHFFFAOYSA-N
XLogP3.34
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
N-(3-diethoxyphosphoryl-3-hydroxypropyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 137346213
1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
CID 173363380
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
1-[(E)-2-diethoxyphosphorylethenyl]-5-methylpyrimidine-2,4-dione
CID 5470771
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 91000397
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
5-methyl-1-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]pyrimidine-2,4-dione
CID 60734768

Frequently Asked Questions

What is the IUPAC name of 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione (CID 11337676) is 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione is CCCC(=C=C(C)Cn1cc(C)c(=O)[nH]c1=O)P(=O)(OCC)OCC.
What is the InChIKey of 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is YRQFTGQBZMICAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O5P/c1-6-9-15(25(22,23-7-2)24-8-3)10-13(4)11-19-12-14(5)16(20)18-17(19)21/h12H,6-9,11H2,1-5H3,(H,18,20,21).
What are the key properties of 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione?
1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 370.39 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11337676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).