N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride

C39H45Cl2FN6O2S — CID 69088129

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
SMILESCC(C)N(CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1)C(C)C.Cl
InChIInChI=1S/C39H44ClFN6O2S.ClH/c1-27(2)47(28(3)4)19-18-45(23-29-6-10-32(11-7-29)33-12-14-35(40)15-13-33)37(48)25-46-24-34(20-31-21-42-44(5)22-31)38(49)43-39(46)50-26-30-8-16-36(41)17-9-30;/h6-17,21-22,24,27-28H,18-20,23,25-26H2,1-5H3;1H
InChIKeyMYPVKMFIVWGUTL-UHFFFAOYSA-N
MW751.80 g/mol
LogP7.89
Rot. Bonds15

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride (PubChem CID 69088129) has the molecular formula C39H45Cl2FN6O2S and a molecular weight of 751.80 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
PubChem CID69088129
Molecular FormulaC39H45Cl2FN6O2S
Molecular Weight751.80 g/mol
Exact Mass750.27
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
SMILESCC(C)N(CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1)C(C)C.Cl
InChIInChI=1S/C39H44ClFN6O2S.ClH/c1-27(2)47(28(3)4)19-18-45(23-29-6-10-32(11-7-29)33-12-14-35(40)15-13-33)37(48)25-46-24-34(20-31-21-42-44(5)22-31)38(49)43-39(46)50-26-30-8-16-36(41)17-9-30;/h6-17,21-22,24,27-28H,18-20,23,25-26H2,1-5H3;1H
InChIKeyMYPVKMFIVWGUTL-UHFFFAOYSA-N
XLogP7.89
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride with MolForge

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Related Compounds

SB-435495
CID 10417440
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 9808838
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 9831072
N-Methyl-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-acetamide
CID 9917325
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 9961700
N-(2-Piperidinoethyl)-N-[4'-(trifluoromethyl)-4-biphenylylmethyl][2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-yl]acetamide
CID 10055750
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-morpholin-4-yl-2-oxoethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 21936103
N-Dimethylcarbamoylmethyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(1-methyl-1H-pyrazol-4-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-(4''-trifluoromethyl-biphenyl-4-ylmethyl)-acetamide
CID 21936140
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 22294074
[2-(4-Fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-ylacetyl[4'-(trifluoromethyl)-4-biphenylylmethyl]amino]acetic acid
CID 23395723
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 23395729
N-[2-(Dimethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl][2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-yl]acetamide
CID 23395772

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride (CID 69088129) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride is CC(C)N(CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1)C(C)C.Cl.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The InChIKey is MYPVKMFIVWGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClFN6O2S.ClH/c1-27(2)47(28(3)4)19-18-45(23-29-6-10-32(11-7-29)33-12-14-35(40)15-13-33)37(48)25-46-24-34(20-31-21-42-44(5)22-31)38(49)43-39(46)50-26-30-8-16-36(41)17-9-30;/h6-17,21-22,24,27-28H,18-20,23,25-26H2,1-5H3;1H.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride has a molecular weight of 751.80 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 69088129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).