N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide

C33H29ClFN5O3S — CID 11764593

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
SMILESCOc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C33H29ClFN5O3S/c1-39(18-22-3-7-25(8-4-22)26-9-11-28(34)12-10-26)30(41)20-40-19-27(15-24-16-36-32(43-2)37-17-24)31(42)38-33(40)44-21-23-5-13-29(35)14-6-23/h3-14,16-17,19H,15,18,20-21H2,1-2H3
InChIKeyVBEOQYLHPYNHMD-UHFFFAOYSA-N
MW630.15 g/mol
LogP6.04
Rot. Bonds11

About N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide (PubChem CID 11764593) has the molecular formula C33H29ClFN5O3S and a molecular weight of 630.15 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
PubChem CID11764593
Molecular FormulaC33H29ClFN5O3S
Molecular Weight630.15 g/mol
Exact Mass629.17
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
SMILESCOc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C33H29ClFN5O3S/c1-39(18-22-3-7-25(8-4-22)26-9-11-28(34)12-10-26)30(41)20-40-19-27(15-24-16-36-32(43-2)37-17-24)31(42)38-33(40)44-21-23-5-13-29(35)14-6-23/h3-14,16-17,19H,15,18,20-21H2,1-2H3
InChIKeyVBEOQYLHPYNHMD-UHFFFAOYSA-N
XLogP6.04
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.15
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-{2-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
CID 9939109
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]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 9961561
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-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18470455
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18540820
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 21936124
2-[[4-(4-Chlorophenyl)phenyl]methyl-[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 21936169
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 21936183
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[5-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 21936243
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 21936282
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 21936319

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide (CID 11764593) is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide is COc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
The InChIKey is VBEOQYLHPYNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN5O3S/c1-39(18-22-3-7-25(8-4-22)26-9-11-28(34)12-10-26)30(41)20-40-19-27(15-24-16-36-32(43-2)37-17-24)31(42)38-33(40)44-21-23-5-13-29(35)14-6-23/h3-14,16-17,19H,15,18,20-21H2,1-2H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide has a molecular weight of 630.15 g/mol, XLogP of 6.04, 11 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]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 11764593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).