2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C13H17N5S — CID 119131200

IUPAC2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccnc(C)n1)NCc1cccs1
InChIInChI=1S/C13H17N5S/c1-10-15-6-5-11(18-10)8-16-13(14-2)17-9-12-4-3-7-19-12/h3-7H,8-9H2,1-2H3,(H2,14,16,17)
InChIKeyBZJKSUKSAIUXAE-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.71
Rot. Bonds4

About 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 119131200) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID119131200
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccnc(C)n1)NCc1cccs1
InChIInChI=1S/C13H17N5S/c1-10-15-6-5-11(18-10)8-16-13(14-2)17-9-12-4-3-7-19-12/h3-7H,8-9H2,1-2H3,(H2,14,16,17)
InChIKeyBZJKSUKSAIUXAE-UHFFFAOYSA-N
XLogP1.71
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 119131208
1-amino-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 116510819
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119163294
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119140590
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
2-methyl-1-(2-methylcyclopropyl)-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119151764
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 119131184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 119131200) is 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1ccnc(C)n1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is BZJKSUKSAIUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-10-15-6-5-11(18-10)8-16-13(14-2)17-9-12-4-3-7-19-12/h3-7H,8-9H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 275.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 119131200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).