6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione

C33H40Cl2N2O6Si — CID 131737214

IUPAC6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)oc21
InChIInChI=1S/C33H40Cl2N2O6Si/c1-44(2,3)19-18-40-22-37-32-29(31(38)36(33(37)39)15-7-17-42-28-10-4-5-16-41-28)27(20-23-11-13-25(34)14-12-23)30(43-32)24-8-6-9-26(35)21-24/h6,8-9,11-14,21,28H,4-5,7,10,15-20,22H2,1-3H3
InChIKeyBTUBKOKXUSDLGR-UHFFFAOYSA-N
MW659.68 g/mol
LogP7.57
Rot. Bonds13

About 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione

6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione (PubChem CID 131737214) has the molecular formula C33H40Cl2N2O6Si and a molecular weight of 659.68 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione
PubChem CID131737214
Molecular FormulaC33H40Cl2N2O6Si
Molecular Weight659.68 g/mol
Exact Mass658.20
IUPAC Name6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)oc21
InChIInChI=1S/C33H40Cl2N2O6Si/c1-44(2,3)19-18-40-22-37-32-29(31(38)36(33(37)39)15-7-17-42-28-10-4-5-16-41-28)27(20-23-11-13-25(34)14-12-23)30(43-32)24-8-6-9-26(35)21-24/h6,8-9,11-14,21,28H,4-5,7,10,15-20,22H2,1-3H3
InChIKeyBTUBKOKXUSDLGR-UHFFFAOYSA-N
XLogP7.57
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione (CID 131737214) is 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione is C[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)oc21.
What is the InChIKey of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BTUBKOKXUSDLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O6Si/c1-44(2,3)19-18-40-22-37-32-29(31(38)36(33(37)39)15-7-17-42-28-10-4-5-16-41-28)27(20-23-11-13-25(34)14-12-23)30(43-32)24-8-6-9-26(35)21-24/h6,8-9,11-14,21,28H,4-5,7,10,15-20,22H2,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione?
6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 659.68 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 131737214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).