1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione

C16H29N2O6P — CID 10809518

IUPAC1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H29N2O6P/c1-12(2)23-25(21,24-13(3)4)11-22-9-7-6-8-18-10-14(5)15(19)17-16(18)20/h10,12-13H,6-9,11H2,1-5H3,(H,17,19,20)
InChIKeyZDZTXPJVFSJVBU-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.64
Rot. Bonds11

About 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione

1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10809518) has the molecular formula C16H29N2O6P and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID10809518
Molecular FormulaC16H29N2O6P
Molecular Weight376.39 g/mol
Exact Mass376.18
IUPAC Name1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H29N2O6P/c1-12(2)23-25(21,24-13(3)4)11-22-9-7-6-8-18-10-14(5)15(19)17-16(18)20/h10,12-13H,6-9,11H2,1-5H3,(H,17,19,20)
InChIKeyZDZTXPJVFSJVBU-UHFFFAOYSA-N
XLogP2.64
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione (CID 10809518) is 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZDZTXPJVFSJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2O6P/c1-12(2)23-25(21,24-13(3)4)11-22-9-7-6-8-18-10-14(5)15(19)17-16(18)20/h10,12-13H,6-9,11H2,1-5H3,(H,17,19,20).
What are the key properties of 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione?
1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 376.39 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10809518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).