2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide

C23H23Cl2N3O3S — CID 17019880

IUPAC2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C23H23Cl2N3O3S/c1-3-28(4-2)18(29)13-32-23-26-21(30)20(22(31)27-23)19(14-5-9-16(24)10-6-14)15-7-11-17(25)12-8-15/h5-12,19H,3-4,13H2,1-2H3,(H2,26,27,30,31)
InChIKeyNAGDOIZNFPXLIO-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.92
Rot. Bonds8

About 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide

2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 17019880) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID17019880
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C23H23Cl2N3O3S/c1-3-28(4-2)18(29)13-32-23-26-21(30)20(22(31)27-23)19(14-5-9-16(24)10-6-14)15-7-11-17(25)12-8-15/h5-12,19H,3-4,13H2,1-2H3,(H2,26,27,30,31)
InChIKeyNAGDOIZNFPXLIO-UHFFFAOYSA-N
XLogP4.92
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide (CID 17019880) is 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(O)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is NAGDOIZNFPXLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-3-28(4-2)18(29)13-32-23-26-21(30)20(22(31)27-23)19(14-5-9-16(24)10-6-14)15-7-11-17(25)12-8-15/h5-12,19H,3-4,13H2,1-2H3,(H2,26,27,30,31).
What are the key properties of 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 492.43 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[bis(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 17019880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).