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

C34H36F4N4O2S — CID 10233112

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H36F4N4O2S/c1-4-40(5-2)18-19-41(21-25-6-10-27(11-7-25)28-12-14-29(15-13-28)34(36,37)38)31(43)22-42-20-24(3)32(44)39-33(42)45-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3
InChIKeyUTZKWISWBRTAEP-UHFFFAOYSA-N
MW640.75 g/mol
LogP7.04
Rot. Bonds13

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

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10233112) has the molecular formula C34H36F4N4O2S and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10233112
Molecular FormulaC34H36F4N4O2S
Molecular Weight640.75 g/mol
Exact Mass640.25
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H36F4N4O2S/c1-4-40(5-2)18-19-41(21-25-6-10-27(11-7-25)28-12-14-29(15-13-28)34(36,37)38)31(43)22-42-20-24(3)32(44)39-33(42)45-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3
InChIKeyUTZKWISWBRTAEP-UHFFFAOYSA-N
XLogP7.04
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Darapladib
CID 9939609
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-ethyl-1,4-dihydropyrimidine-1-acetamide
CID 9939495
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5,6-butano-1,4-dihydropyrimidine-1-acetamide
CID 10122657
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-propyl-1,4-dihydropyrimidine-1-acetamide
CID 10189993
N-(2-Diethylamino-ethyl)-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methanesulfonylamino-ethyl)-4-oxo-4H-pyrimidin-1-yl]-N-(4''-trifluoromethyl-biphenyl-4-ylmethyl)-acetamide
CID 10190629
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-(methylthio)-1,4-dihydropyrimidine-1-acetamide
CID 10233517
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
CID 10282620
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5,6-dimethyl-1,4-dihydropyrimidine-1-acetamide
CID 10305047
N-(2-Diethylamino-ethyl)-2-[2-(4-fluoro-benzylsulfanyl)-5-methanesulfinyl-4-oxo-4H-pyrimidin-1-yl]-N-(4''-trifluoromethyl-biphenyl-4-ylmethyl)-acetamide
CID 10305422
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-bromo-1,4-dihydropyrimidine-1-acetamide
CID 10305573
N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-chloro-1,4-dihydropyrimidine-1-acetamide
CID 10122452
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
CID 10146212

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10233112) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is UTZKWISWBRTAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N4O2S/c1-4-40(5-2)18-19-41(21-25-6-10-27(11-7-25)28-12-14-29(15-13-28)34(36,37)38)31(43)22-42-20-24(3)32(44)39-33(42)45-23-26-8-16-30(35)17-9-26/h6-17,20H,4-5,18-19,21-23H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 640.75 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10233112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).