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

C33H35BrF2N4O2S — CID 71046428

IUPAC2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(CF)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C33H35BrF2N4O2S/c1-3-38(4-2)17-18-39(20-25-7-13-28(14-8-25)27-11-5-24(19-35)6-12-27)31(41)22-40-21-30(34)32(42)37-33(40)43-23-26-9-15-29(36)16-10-26/h5-16,21H,3-4,17-20,22-23H2,1-2H3
InChIKeyXBMVUOPWWWAIOM-UHFFFAOYSA-N
MW669.64 g/mol
LogP6.94
Rot. Bonds14

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

2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 71046428) has the molecular formula C33H35BrF2N4O2S and a molecular weight of 669.64 g/mol. Its IUPAC name is 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID71046428
Molecular FormulaC33H35BrF2N4O2S
Molecular Weight669.64 g/mol
Exact Mass668.16
IUPAC Name2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(CF)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C33H35BrF2N4O2S/c1-3-38(4-2)17-18-39(20-25-7-13-28(14-8-25)27-11-5-24(19-35)6-12-27)31(41)22-40-21-30(34)32(42)37-33(40)43-23-26-9-15-29(36)16-10-26/h5-16,21H,3-4,17-20,22-23H2,1-2H3
InChIKeyXBMVUOPWWWAIOM-UHFFFAOYSA-N
XLogP6.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.64
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide (CID 71046428) is 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(CF)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is XBMVUOPWWWAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrF2N4O2S/c1-3-38(4-2)17-18-39(20-25-7-13-28(14-8-25)27-11-5-24(19-35)6-12-27)31(41)22-40-21-30(34)32(42)37-33(40)43-23-26-9-15-29(36)16-10-26/h5-16,21H,3-4,17-20,22-23H2,1-2H3.
What are the key properties of 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 669.64 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 71046428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).