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

C32H33Cl2FN4O2S — CID 10189403

IUPAC2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H33Cl2FN4O2S/c1-3-37(4-2)17-18-38(19-23-5-9-25(10-6-23)26-11-13-27(33)14-12-26)30(40)21-39-20-29(34)31(41)36-32(39)42-22-24-7-15-28(35)16-8-24/h5-16,20H,3-4,17-19,21-22H2,1-2H3
InChIKeyXHSGXHIWBUYFJN-UHFFFAOYSA-N
MW627.61 g/mol
LogP7.02
Rot. Bonds13

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

2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 10189403) has the molecular formula C32H33Cl2FN4O2S and a molecular weight of 627.61 g/mol. Its IUPAC name is 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID10189403
Molecular FormulaC32H33Cl2FN4O2S
Molecular Weight627.61 g/mol
Exact Mass626.17
IUPAC Name2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H33Cl2FN4O2S/c1-3-37(4-2)17-18-38(19-23-5-9-25(10-6-23)26-11-13-27(33)14-12-26)30(40)21-39-20-29(34)31(41)36-32(39)42-22-24-7-15-28(35)16-8-24/h5-16,20H,3-4,17-19,21-22H2,1-2H3
InChIKeyXHSGXHIWBUYFJN-UHFFFAOYSA-N
XLogP7.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide (CID 10189403) is 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is XHSGXHIWBUYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O2S/c1-3-37(4-2)17-18-38(19-23-5-9-25(10-6-23)26-11-13-27(33)14-12-26)30(40)21-39-20-29(34)31(41)36-32(39)42-22-24-7-15-28(35)16-8-24/h5-16,20H,3-4,17-19,21-22H2,1-2H3.
What are the key properties of 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?
2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 627.61 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 10189403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).