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

C34H38ClFN4O2S — CID 10282620

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C34H38ClFN4O2S/c1-4-27-22-40(34(37-33(27)42)43-24-26-9-17-31(36)18-10-26)23-32(41)39(20-19-38(5-2)6-3)21-25-7-11-28(12-8-25)29-13-15-30(35)16-14-29/h7-18,22H,4-6,19-21,23-24H2,1-3H3
InChIKeyDDUPDZLICFQTTM-UHFFFAOYSA-N
MW621.22 g/mol
LogP6.93
Rot. Bonds14

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

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 10282620) has the molecular formula C34H38ClFN4O2S and a molecular weight of 621.22 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID10282620
Molecular FormulaC34H38ClFN4O2S
Molecular Weight621.22 g/mol
Exact Mass620.24
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C34H38ClFN4O2S/c1-4-27-22-40(34(37-33(27)42)43-24-26-9-17-31(36)18-10-26)23-32(41)39(20-19-38(5-2)6-3)21-25-7-11-28(12-8-25)29-13-15-30(35)16-14-29/h7-18,22H,4-6,19-21,23-24H2,1-3H3
InChIKeyDDUPDZLICFQTTM-UHFFFAOYSA-N
XLogP6.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.22
LogP ≤ 56.93
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-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide (CID 10282620) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide is CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is DDUPDZLICFQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O2S/c1-4-27-22-40(34(37-33(27)42)43-24-26-9-17-31(36)18-10-26)23-32(41)39(20-19-38(5-2)6-3)21-25-7-11-28(12-8-25)29-13-15-30(35)16-14-29/h7-18,22H,4-6,19-21,23-24H2,1-3H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 621.22 g/mol, XLogP of 6.93, 14 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-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 10282620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).