1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C19H30N8S — CID 109425010

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H30N8S/c1-16-24-17(15-28-16)14-25(3)18(20-2)21-8-5-9-26-10-12-27(13-11-26)19-22-6-4-7-23-19/h4,6-7,15H,5,8-14H2,1-3H3,(H,20,21)
InChIKeyYMXBQNLBKQUXLT-UHFFFAOYSA-N
MW402.57 g/mol
LogP1.46
Rot. Bonds7

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 109425010) has the molecular formula C19H30N8S and a molecular weight of 402.57 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID109425010
Molecular FormulaC19H30N8S
Molecular Weight402.57 g/mol
Exact Mass402.23
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H30N8S/c1-16-24-17(15-28-16)14-25(3)18(20-2)21-8-5-9-26-10-12-27(13-11-26)19-22-6-4-7-23-19/h4,6-7,15H,5,8-14H2,1-3H3,(H,20,21)
InChIKeyYMXBQNLBKQUXLT-UHFFFAOYSA-N
XLogP1.46
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 109421030
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246
1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110951912
1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421043
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
1,2-dimethyl-3-[4-(2-methylimidazol-1-yl)butyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420773
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422853
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 109425010) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is YMXBQNLBKQUXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8S/c1-16-24-17(15-28-16)14-25(3)18(20-2)21-8-5-9-26-10-12-27(13-11-26)19-22-6-4-7-23-19/h4,6-7,15H,5,8-14H2,1-3H3,(H,20,21).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 402.57 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).