[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone

C28H25N5O3S — CID 46081233

IUPAC[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1
InChIInChI=1S/C28H25N5O3S/c1-19-4-7-21(8-5-19)37-26-22(3-2-11-29-26)27(34)32-13-15-33(16-14-32)28-30-12-10-23(31-28)20-6-9-24-25(17-20)36-18-35-24/h2-12,17H,13-16,18H2,1H3
InChIKeyRPMVFOROBIRING-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.69
Rot. Bonds5

About [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone

[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone (PubChem CID 46081233) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone
PubChem CID46081233
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC Name[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1
InChIInChI=1S/C28H25N5O3S/c1-19-4-7-21(8-5-19)37-26-22(3-2-11-29-26)27(34)32-13-15-33(16-14-32)28-30-12-10-23(31-28)20-6-9-24-25(17-20)36-18-35-24/h2-12,17H,13-16,18H2,1H3
InChIKeyRPMVFOROBIRING-UHFFFAOYSA-N
XLogP4.69
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46082003
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 46082101
[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 29182596
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24668595
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 171989140
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
(6-methyl-2-pyridin-4-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1261235
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone (CID 46081233) is [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone is Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone?
The InChIKey is RPMVFOROBIRING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-19-4-7-21(8-5-19)37-26-22(3-2-11-29-26)27(34)32-13-15-33(16-14-32)28-30-12-10-23(31-28)20-6-9-24-25(17-20)36-18-35-24/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone?
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone has a molecular weight of 511.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone is sourced from PubChem (CID 46081233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).