1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C26H30N4OS — CID 2192054

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S
InChIInChI=1S/C26H30N4OS/c1-4-30-19(2)23(20(3)31)25(27-26(30)32)29-17-15-28(16-18-29)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,24H,4,15-18H2,1-3H3
InChIKeyNOYMGARZIVMHHD-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.06
Rot. Bonds6

About 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 2192054) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID2192054
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S
InChIInChI=1S/C26H30N4OS/c1-4-30-19(2)23(20(3)31)25(27-26(30)32)29-17-15-28(16-18-29)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,24H,4,15-18H2,1-3H3
InChIKeyNOYMGARZIVMHHD-UHFFFAOYSA-N
XLogP5.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 2192054) is 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is NOYMGARZIVMHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-4-30-19(2)23(20(3)31)25(27-26(30)32)29-17-15-28(16-18-29)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,24H,4,15-18H2,1-3H3.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 446.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 2192054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).