2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid

C23H46IN7O3S2 — CID 176556417

IUPAC2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid
SMILESC.CC.CC.COC(COCC1CN(c2ncc(C)cn2)CCN1c1ncncn1)OC.CS.SI
InChIInChI=1S/C17H25N7O3.2C2H6.CH4S.CH4.HIS/c1-13-6-19-16(20-7-13)23-4-5-24(17-21-11-18-12-22-17)14(8-23)9-27-10-15(25-2)26-3;3*1-2;;1-2/h6-7,11-12,14-15H,4-5,8-10H2,1-3H3;2*1-2H3;2H,1H3;1H4;2H
InChIKeyLCRKKLYWBLMXAU-UHFFFAOYSA-N
MW659.71 g/mol
LogP4.80
Rot. Bonds8

About 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid

2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid (PubChem CID 176556417) has the molecular formula C23H46IN7O3S2 and a molecular weight of 659.71 g/mol. Its IUPAC name is 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid
PubChem CID176556417
Molecular FormulaC23H46IN7O3S2
Molecular Weight659.71 g/mol
Exact Mass659.21
IUPAC Name2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid
SMILESC.CC.CC.COC(COCC1CN(c2ncc(C)cn2)CCN1c1ncncn1)OC.CS.SI
InChIInChI=1S/C17H25N7O3.2C2H6.CH4S.CH4.HIS/c1-13-6-19-16(20-7-13)23-4-5-24(17-21-11-18-12-22-17)14(8-23)9-27-10-15(25-2)26-3;3*1-2;;1-2/h6-7,11-12,14-15H,4-5,8-10H2,1-3H3;2*1-2H3;2H,1H3;1H4;2H
InChIKeyLCRKKLYWBLMXAU-UHFFFAOYSA-N
XLogP4.80
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid?
The IUPAC name of 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid (CID 176556417) is 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid.
What is the SMILES notation for 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid?
The canonical SMILES for 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid is C.CC.CC.COC(COCC1CN(c2ncc(C)cn2)CCN1c1ncncn1)OC.CS.SI.
What is the InChIKey of 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid?
The InChIKey is LCRKKLYWBLMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3.2C2H6.CH4S.CH4.HIS/c1-13-6-19-16(20-7-13)23-4-5-24(17-21-11-18-12-22-17)14(8-23)9-27-10-15(25-2)26-3;3*1-2;;1-2/h6-7,11-12,14-15H,4-5,8-10H2,1-3H3;2*1-2H3;2H,1H3;1H4;2H.
What are the key properties of 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid?
2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid has a molecular weight of 659.71 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethoxyethoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine;ethane;methane;methanethiol;thiohypoiodous acid is sourced from PubChem (CID 176556417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).