1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline

C18H32N2O6P2 — CID 4300521

IUPAC1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline
SMILESCCOP(=O)(CN1Cc2ccccc2N(CP(=O)(OCC)OCC)C1)OCC
InChIInChI=1S/C18H32N2O6P2/c1-5-23-27(21,24-6-2)15-19-13-17-11-9-10-12-18(17)20(14-19)16-28(22,25-7-3)26-8-4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyVCOIXUWZENYMHG-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.71
Rot. Bonds12

About 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline

1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline (PubChem CID 4300521) has the molecular formula C18H32N2O6P2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline.

Molecular Properties

Compound Name1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline
PubChem CID4300521
Molecular FormulaC18H32N2O6P2
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline
SMILESCCOP(=O)(CN1Cc2ccccc2N(CP(=O)(OCC)OCC)C1)OCC
InChIInChI=1S/C18H32N2O6P2/c1-5-23-27(21,24-6-2)15-19-13-17-11-9-10-12-18(17)20(14-19)16-28(22,25-7-3)26-8-4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyVCOIXUWZENYMHG-UHFFFAOYSA-N
XLogP4.71
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline?
The IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline (CID 4300521) is 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline.
What is the SMILES notation for 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline?
The canonical SMILES for 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline is CCOP(=O)(CN1Cc2ccccc2N(CP(=O)(OCC)OCC)C1)OCC.
What is the InChIKey of 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline?
The InChIKey is VCOIXUWZENYMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6P2/c1-5-23-27(21,24-6-2)15-19-13-17-11-9-10-12-18(17)20(14-19)16-28(22,25-7-3)26-8-4/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline?
1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline has a molecular weight of 434.41 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diethoxyphosphorylmethyl)-2,4-dihydroquinazoline is sourced from PubChem (CID 4300521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).