5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one

C30H36N4O2S — CID 42658703

IUPAC5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2S/c1-4-27(29(36)34-20-18-33(19-21-34)17-11-16-24-12-7-5-8-13-24)37-30-31-23(2)26(28(35)32(30)3)22-25-14-9-6-10-15-25/h5-16,27H,4,17-22H2,1-3H3/b16-11+
InChIKeyKJTFLVBGZKEPCZ-LFIBNONCSA-N
MW516.71 g/mol
LogP4.41
Rot. Bonds9

About 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one

5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one (PubChem CID 42658703) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one
PubChem CID42658703
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC Name5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2S/c1-4-27(29(36)34-20-18-33(19-21-34)17-11-16-24-12-7-5-8-13-24)37-30-31-23(2)26(28(35)32(30)3)22-25-14-9-6-10-15-25/h5-16,27H,4,17-22H2,1-3H3/b16-11+
InChIKeyKJTFLVBGZKEPCZ-LFIBNONCSA-N
XLogP4.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-benzyl-2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738685
ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate
CID 42740175
5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738649
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
2-[(2R)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 2301572
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
CID 6734987
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one?
The IUPAC name of 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one (CID 42658703) is 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one is CCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one?
The InChIKey is KJTFLVBGZKEPCZ-LFIBNONCSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-4-27(29(36)34-20-18-33(19-21-34)17-11-16-24-12-7-5-8-13-24)37-30-31-23(2)26(28(35)32(30)3)22-25-14-9-6-10-15-25/h5-16,27H,4,17-22H2,1-3H3/b16-11+.
What are the key properties of 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one?
5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one has a molecular weight of 516.71 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 42658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).