2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one

C22H34N2O8P2 — CID 10029523

IUPAC2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one
SMILESCCOP(=O)(OCC)C(CCc1nc(-c2ccccc2)c(O)c(=O)n1C)P(=O)(OCC)OCC
InChIInChI=1S/C22H34N2O8P2/c1-6-29-33(27,30-7-2)19(34(28,31-8-3)32-9-4)16-15-18-23-20(17-13-11-10-12-14-17)21(25)22(26)24(18)5/h10-14,19,25H,6-9,15-16H2,1-5H3
InChIKeyKNBVQPKJDSRBTP-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.94
Rot. Bonds14

About 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one

2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 10029523) has the molecular formula C22H34N2O8P2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one
PubChem CID10029523
Molecular FormulaC22H34N2O8P2
Molecular Weight516.47 g/mol
Exact Mass516.18
IUPAC Name2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one
SMILESCCOP(=O)(OCC)C(CCc1nc(-c2ccccc2)c(O)c(=O)n1C)P(=O)(OCC)OCC
InChIInChI=1S/C22H34N2O8P2/c1-6-29-33(27,30-7-2)19(34(28,31-8-3)32-9-4)16-15-18-23-20(17-13-11-10-12-14-17)21(25)22(26)24(18)5/h10-14,19,25H,6-9,15-16H2,1-5H3
InChIKeyKNBVQPKJDSRBTP-UHFFFAOYSA-N
XLogP4.94
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
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 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one (CID 10029523) is 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one is CCOP(=O)(OCC)C(CCc1nc(-c2ccccc2)c(O)c(=O)n1C)P(=O)(OCC)OCC.
What is the InChIKey of 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is KNBVQPKJDSRBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O8P2/c1-6-29-33(27,30-7-2)19(34(28,31-8-3)32-9-4)16-15-18-23-20(17-13-11-10-12-14-17)21(25)22(26)24(18)5/h10-14,19,25H,6-9,15-16H2,1-5H3.
What are the key properties of 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one?
2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one has a molecular weight of 516.47 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(diethoxyphosphoryl)propyl]-5-hydroxy-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 10029523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).