N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

C37H40ClFN6O2S — CID 23395801

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C37H40ClFN6O2S/c1-4-43(5-2)18-19-44(23-27-6-10-30(11-7-27)31-12-14-33(38)15-13-31)35(46)25-45-24-32(20-29-21-40-42(3)22-29)36(47)41-37(45)48-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3
InChIKeyOQHPRXYGKQHOKG-UHFFFAOYSA-N
MW687.29 g/mol
LogP6.69
Rot. Bonds15

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 23395801) has the molecular formula C37H40ClFN6O2S and a molecular weight of 687.29 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID23395801
Molecular FormulaC37H40ClFN6O2S
Molecular Weight687.29 g/mol
Exact Mass686.26
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C37H40ClFN6O2S/c1-4-43(5-2)18-19-44(23-27-6-10-30(11-7-27)31-12-14-33(38)15-13-31)35(46)25-45-24-32(20-29-21-40-42(3)22-29)36(47)41-37(45)48-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3
InChIKeyOQHPRXYGKQHOKG-UHFFFAOYSA-N
XLogP6.69
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.29
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (CID 23395801) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is OQHPRXYGKQHOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN6O2S/c1-4-43(5-2)18-19-44(23-27-6-10-30(11-7-27)31-12-14-33(38)15-13-31)35(46)25-45-24-32(20-29-21-40-42(3)22-29)36(47)41-37(45)48-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 687.29 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 23395801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).