2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one

C29H36N4O3S — CID 42739627

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CCCSc3nc(C)c(Cc4cccc(C)c4)c(=O)n3C)CC2)cc1
InChIInChI=1S/C29H36N4O3S/c1-21-7-5-8-23(19-21)20-26-22(2)30-29(31(3)28(26)35)37-18-6-9-27(34)33-16-14-32(15-17-33)24-10-12-25(36-4)13-11-24/h5,7-8,10-13,19H,6,9,14-18,20H2,1-4H3
InChIKeyDGJRLBFNUBRQKN-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.22
Rot. Bonds9

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 42739627) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
PubChem CID42739627
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CCCSc3nc(C)c(Cc4cccc(C)c4)c(=O)n3C)CC2)cc1
InChIInChI=1S/C29H36N4O3S/c1-21-7-5-8-23(19-21)20-26-22(2)30-29(31(3)28(26)35)37-18-6-9-27(34)33-16-14-32(15-17-33)24-10-12-25(36-4)13-11-24/h5,7-8,10-13,19H,6,9,14-18,20H2,1-4H3
InChIKeyDGJRLBFNUBRQKN-UHFFFAOYSA-N
XLogP4.22
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739591
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one
CID 5227109
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[5-[4-(2-methylphenyl)piperazin-1-yl]-5-oxopentyl]sulfanylpyrimidin-4-one
CID 42739536
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42739264
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996776
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 134017026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one (CID 42739627) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one is COc1ccc(N2CCN(C(=O)CCCSc3nc(C)c(Cc4cccc(C)c4)c(=O)n3C)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is DGJRLBFNUBRQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-21-7-5-8-23(19-21)20-26-22(2)30-29(31(3)28(26)35)37-18-6-9-27(34)33-16-14-32(15-17-33)24-10-12-25(36-4)13-11-24/h5,7-8,10-13,19H,6,9,14-18,20H2,1-4H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 520.70 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 42739627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).