2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C18H27N7S — CID 111892421

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1sccc1C
InChIInChI=1S/C18H27N7S/c1-15-4-13-26-16(15)14-23-17(19-2)20-7-8-24-9-11-25(12-10-24)18-21-5-3-6-22-18/h3-6,13H,7-12,14H2,1-2H3,(H2,19,20,23)
InChIKeyDDDLGCYUGFYPNO-UHFFFAOYSA-N
MW373.53 g/mol
LogP1.33
Rot. Bonds6

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111892421) has the molecular formula C18H27N7S and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111892421
Molecular FormulaC18H27N7S
Molecular Weight373.53 g/mol
Exact Mass373.20
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1sccc1C
InChIInChI=1S/C18H27N7S/c1-15-4-13-26-16(15)14-23-17(19-2)20-7-8-24-9-11-25(12-10-24)18-21-5-3-6-22-18/h3-6,13H,7-12,14H2,1-2H3,(H2,19,20,23)
InChIKeyDDDLGCYUGFYPNO-UHFFFAOYSA-N
XLogP1.33
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893585
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 109431329
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110980986
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111892421) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is DDDLGCYUGFYPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7S/c1-15-4-13-26-16(15)14-23-17(19-2)20-7-8-24-9-11-25(12-10-24)18-21-5-3-6-22-18/h3-6,13H,7-12,14H2,1-2H3,(H2,19,20,23).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 373.53 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111892421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).