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

C35H41ClFN5O2S — CID 10146212

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CN(C)C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C35H41ClFN5O2S/c1-5-40(6-2)19-20-41(21-26-7-11-28(12-8-26)29-13-15-31(36)16-14-29)33(43)24-42-23-30(22-39(3)4)34(44)38-35(42)45-25-27-9-17-32(37)18-10-27/h7-18,23H,5-6,19-22,24-25H2,1-4H3
InChIKeyCSAOECNNUYJRTM-UHFFFAOYSA-N
MW650.26 g/mol
LogP6.43
Rot. Bonds15

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

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 10146212) has the molecular formula C35H41ClFN5O2S and a molecular weight of 650.26 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID10146212
Molecular FormulaC35H41ClFN5O2S
Molecular Weight650.26 g/mol
Exact Mass649.27
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CN(C)C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C35H41ClFN5O2S/c1-5-40(6-2)19-20-41(21-26-7-11-28(12-8-26)29-13-15-31(36)16-14-29)33(43)24-42-23-30(22-39(3)4)34(44)38-35(42)45-25-27-9-17-32(37)18-10-27/h7-18,23H,5-6,19-22,24-25H2,1-4H3
InChIKeyCSAOECNNUYJRTM-UHFFFAOYSA-N
XLogP6.43
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.26
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide (CID 10146212) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CN(C)C)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is CSAOECNNUYJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O2S/c1-5-40(6-2)19-20-41(21-26-7-11-28(12-8-26)29-13-15-31(36)16-14-29)33(43)24-42-23-30(22-39(3)4)34(44)38-35(42)45-25-27-9-17-32(37)18-10-27/h7-18,23H,5-6,19-22,24-25H2,1-4H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 650.26 g/mol, XLogP of 6.43, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 10146212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).