N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid

C40H48ClFN4O8S — CID 69084977

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid
SMILESCCCc1cn(CCC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C36H42ClFN4O2S.C4H6O6/c1-4-7-31-25-42(36(39-35(31)44)45-26-28-10-18-33(38)19-11-28)21-20-34(43)41(23-22-40(5-2)6-3)24-27-8-12-29(13-9-27)30-14-16-32(37)17-15-30;5-1(3(7)8)2(6)4(9)10/h8-19,25H,4-7,20-24,26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLCLUGRRMTFXNIU-UHFFFAOYSA-N
MW799.36 g/mol
LogP5.59
Rot. Bonds19

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid (PubChem CID 69084977) has the molecular formula C40H48ClFN4O8S and a molecular weight of 799.36 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid
PubChem CID69084977
Molecular FormulaC40H48ClFN4O8S
Molecular Weight799.36 g/mol
Exact Mass798.29
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid
SMILESCCCc1cn(CCC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C36H42ClFN4O2S.C4H6O6/c1-4-7-31-25-42(36(39-35(31)44)45-26-28-10-18-33(38)19-11-28)21-20-34(43)41(23-22-40(5-2)6-3)24-27-8-12-29(13-9-27)30-14-16-32(37)17-15-30;5-1(3(7)8)2(6)4(9)10/h8-19,25H,4-7,20-24,26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLCLUGRRMTFXNIU-UHFFFAOYSA-N
XLogP5.59
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.36
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid (CID 69084977) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid is CCCc1cn(CCC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid?
The InChIKey is LCLUGRRMTFXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClFN4O2S.C4H6O6/c1-4-7-31-25-42(36(39-35(31)44)45-26-28-10-18-33(38)19-11-28)21-20-34(43)41(23-22-40(5-2)6-3)24-27-8-12-29(13-9-27)30-14-16-32(37)17-15-30;5-1(3(7)8)2(6)4(9)10/h8-19,25H,4-7,20-24,26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid has a molecular weight of 799.36 g/mol, XLogP of 5.59, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-3-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]propanamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).