1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione

C15H28N2O8P2 — CID 3076161

IUPAC1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione
SMILESCOP(=O)(CCCn1c(C)cc(=O)n(CCCP(=O)(OC)OC)c1=O)OC
InChIInChI=1S/C15H28N2O8P2/c1-13-12-14(18)17(9-7-11-27(21,24-4)25-5)15(19)16(13)8-6-10-26(20,22-2)23-3/h12H,6-11H2,1-5H3
InChIKeyPACHKEDACMOCOI-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.07
Rot. Bonds12

About 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione

1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione (PubChem CID 3076161) has the molecular formula C15H28N2O8P2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione
PubChem CID3076161
Molecular FormulaC15H28N2O8P2
Molecular Weight426.34 g/mol
Exact Mass426.13
IUPAC Name1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione
SMILESCOP(=O)(CCCn1c(C)cc(=O)n(CCCP(=O)(OC)OC)c1=O)OC
InChIInChI=1S/C15H28N2O8P2/c1-13-12-14(18)17(9-7-11-27(21,24-4)25-5)15(19)16(13)8-6-10-26(20,22-2)23-3/h12H,6-11H2,1-5H3
InChIKeyPACHKEDACMOCOI-UHFFFAOYSA-N
XLogP2.07
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione (CID 3076161) is 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione is COP(=O)(CCCn1c(C)cc(=O)n(CCCP(=O)(OC)OC)c1=O)OC.
What is the InChIKey of 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione?
The InChIKey is PACHKEDACMOCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O8P2/c1-13-12-14(18)17(9-7-11-27(21,24-4)25-5)15(19)16(13)8-6-10-26(20,22-2)23-3/h12H,6-11H2,1-5H3.
What are the key properties of 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione?
1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 426.34 g/mol, XLogP of 2.07, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-dimethoxyphosphorylpropyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 3076161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).