2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C24H26N4O2S — CID 135465318

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C24H26N4O2S/c1-18-16-21(29)26-24(25-18)31-17-22(30)27-12-14-28(15-13-27)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,23H,12-15,17H2,1H3,(H,25,26,29)
InChIKeyNWFVOGCFAPVDLO-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135465318) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135465318
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C24H26N4O2S/c1-18-16-21(29)26-24(25-18)31-17-22(30)27-12-14-28(15-13-27)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,23H,12-15,17H2,1H3,(H,25,26,29)
InChIKeyNWFVOGCFAPVDLO-UHFFFAOYSA-N
XLogP3.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135465318) is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NWFVOGCFAPVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-18-16-21(29)26-24(25-18)31-17-22(30)27-12-14-28(15-13-27)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,23H,12-15,17H2,1H3,(H,25,26,29).
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 434.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).