2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide

C47H44Cl3N7O — CID 131966718

IUPAC2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Cc2nc(-c3cccc(Cl)c3)nc(CC)c2-c2ccc(-c3nc(CC)cc(Cc4ccc(Cn5cc(Cl)cn5)cc4)n3)cc2Cl)cc1
InChIInChI=1S/C47H44Cl3N7O/c1-4-20-51-44(58)23-32-12-10-31(11-13-32)22-43-45(42(6-3)55-47(56-43)34-8-7-9-36(48)24-34)40-19-18-35(25-41(40)50)46-53-38(5-2)26-39(54-46)21-30-14-16-33(17-15-30)28-57-29-37(49)27-52-57/h7-19,24-27,29H,4-6,20-23,28H2,1-3H3,(H,51,58)
InChIKeyUYRORYPDCSFOKR-UHFFFAOYSA-N
MW829.28 g/mol
LogP10.85
Rot. Bonds15

About 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide

2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide (PubChem CID 131966718) has the molecular formula C47H44Cl3N7O and a molecular weight of 829.28 g/mol. Its IUPAC name is 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide
PubChem CID131966718
Molecular FormulaC47H44Cl3N7O
Molecular Weight829.28 g/mol
Exact Mass827.27
IUPAC Name2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Cc2nc(-c3cccc(Cl)c3)nc(CC)c2-c2ccc(-c3nc(CC)cc(Cc4ccc(Cn5cc(Cl)cn5)cc4)n3)cc2Cl)cc1
InChIInChI=1S/C47H44Cl3N7O/c1-4-20-51-44(58)23-32-12-10-31(11-13-32)22-43-45(42(6-3)55-47(56-43)34-8-7-9-36(48)24-34)40-19-18-35(25-41(40)50)46-53-38(5-2)26-39(54-46)21-30-14-16-33(17-15-30)28-57-29-37(49)27-52-57/h7-19,24-27,29H,4-6,20-23,28H2,1-3H3,(H,51,58)
InChIKeyUYRORYPDCSFOKR-UHFFFAOYSA-N
XLogP10.85
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.28
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide?
The IUPAC name of 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide (CID 131966718) is 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide is CCCNC(=O)Cc1ccc(Cc2nc(-c3cccc(Cl)c3)nc(CC)c2-c2ccc(-c3nc(CC)cc(Cc4ccc(Cn5cc(Cl)cn5)cc4)n3)cc2Cl)cc1.
What is the InChIKey of 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide?
The InChIKey is UYRORYPDCSFOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44Cl3N7O/c1-4-20-51-44(58)23-32-12-10-31(11-13-32)22-43-45(42(6-3)55-47(56-43)34-8-7-9-36(48)24-34)40-19-18-35(25-41(40)50)46-53-38(5-2)26-39(54-46)21-30-14-16-33(17-15-30)28-57-29-37(49)27-52-57/h7-19,24-27,29H,4-6,20-23,28H2,1-3H3,(H,51,58).
What are the key properties of 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide?
2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide has a molecular weight of 829.28 g/mol, XLogP of 10.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[2-chloro-4-[4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-ethylpyrimidin-2-yl]phenyl]-2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-propylacetamide is sourced from PubChem (CID 131966718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).