2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one

C23H28N4O3S — CID 135904798

IUPAC2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H28N4O3S/c1-16-19(21(29)25-23(24-16)31-15-17-5-3-2-4-6-17)9-10-20(28)26-11-13-27(14-12-26)22(30)18-7-8-18/h2-6,18H,7-15H2,1H3,(H,24,25,29)
InChIKeyLNISBURMTZNHLT-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.38
Rot. Bonds7

About 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one

2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135904798) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135904798
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H28N4O3S/c1-16-19(21(29)25-23(24-16)31-15-17-5-3-2-4-6-17)9-10-20(28)26-11-13-27(14-12-26)22(30)18-7-8-18/h2-6,18H,7-15H2,1H3,(H,24,25,29)
InChIKeyLNISBURMTZNHLT-UHFFFAOYSA-N
XLogP2.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540
5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296649
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813
5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
CID 135926180
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135732277
4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 137282546
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one (CID 135904798) is 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LNISBURMTZNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-19(21(29)25-23(24-16)31-15-17-5-3-2-4-6-17)9-10-20(28)26-11-13-27(14-12-26)22(30)18-7-8-18/h2-6,18H,7-15H2,1H3,(H,24,25,29).
What are the key properties of 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 440.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135904798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).