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

C33H36ClFN4O2S — CID 10232552

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C33H36ClFN4O2S/c1-4-37(5-2)18-19-38(21-25-6-10-27(11-7-25)28-12-14-29(34)15-13-28)31(40)22-39-20-24(3)32(41)36-33(39)42-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3
InChIKeyGCGPDMHRIZLRII-UHFFFAOYSA-N
MW607.20 g/mol
LogP6.67
Rot. Bonds13

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

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide (PubChem CID 10232552) has the molecular formula C33H36ClFN4O2S and a molecular weight of 607.20 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-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-methyl-4-oxopyrimidin-1-yl]acetamide
PubChem CID10232552
Molecular FormulaC33H36ClFN4O2S
Molecular Weight607.20 g/mol
Exact Mass606.22
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C33H36ClFN4O2S/c1-4-37(5-2)18-19-38(21-25-6-10-27(11-7-25)28-12-14-29(34)15-13-28)31(40)22-39-20-24(3)32(41)36-33(39)42-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3
InChIKeyGCGPDMHRIZLRII-UHFFFAOYSA-N
XLogP6.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.20
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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-methyl-4-oxopyrimidin-1-yl]acetamide (CID 10232552) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-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-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-methyl-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)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-methyl-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is GCGPDMHRIZLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O2S/c1-4-37(5-2)18-19-38(21-25-6-10-27(11-7-25)28-12-14-29(34)15-13-28)31(40)22-39-20-24(3)32(41)36-33(39)42-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 607.20 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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-methyl-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 10232552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).