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

C34H36F4N4O3S2 — CID 10305422

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-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(S(C)=O)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H36F4N4O3S2/c1-4-40(5-2)18-19-41(20-24-6-10-26(11-7-24)27-12-14-28(15-13-27)34(36,37)38)31(43)22-42-21-30(47(3)45)32(44)39-33(42)46-23-25-8-16-29(35)17-9-25/h6-17,21H,4-5,18-20,22-23H2,1-3H3
InChIKeyXHRXIZZVBGIHEP-UHFFFAOYSA-N
MW688.81 g/mol
LogP6.47
Rot. Bonds14

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

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10305422) has the molecular formula C34H36F4N4O3S2 and a molecular weight of 688.81 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-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-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10305422
Molecular FormulaC34H36F4N4O3S2
Molecular Weight688.81 g/mol
Exact Mass688.22
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-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(S(C)=O)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C34H36F4N4O3S2/c1-4-40(5-2)18-19-41(20-24-6-10-26(11-7-24)27-12-14-28(15-13-27)34(36,37)38)31(43)22-42-21-30(47(3)45)32(44)39-33(42)46-23-25-8-16-29(35)17-9-25/h6-17,21H,4-5,18-20,22-23H2,1-3H3
InChIKeyXHRXIZZVBGIHEP-UHFFFAOYSA-N
XLogP6.47
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methyl-1,4-dihydropyrimidine-1-acetamide
CID 10233112
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]-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-methylsulfinyl-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-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10305422) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-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-methylsulfinyl-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-methylsulfinyl-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(S(C)=O)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is XHRXIZZVBGIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N4O3S2/c1-4-40(5-2)18-19-41(20-24-6-10-26(11-7-24)27-12-14-28(15-13-27)34(36,37)38)31(43)22-42-21-30(47(3)45)32(44)39-33(42)46-23-25-8-16-29(35)17-9-25/h6-17,21H,4-5,18-20,22-23H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 688.81 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfinyl-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10305422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).