1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine

C19H27N6+ — CID 135738696

IUPAC1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine
SMILESCc1ccc(NC(N)=Nc2nc(C)cc(N3CCCCC3)[nH+]2)c(C)c1
InChIInChI=1S/C19H26N6/c1-13-7-8-16(14(2)11-13)22-18(20)24-19-21-15(3)12-17(23-19)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10H2,1-3H3,(H3,20,21,22,23,24)/p+1
InChIKeyFTUASJMDPFCADW-UHFFFAOYSA-O
MW339.47 g/mol
LogP2.87
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine

1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine (PubChem CID 135738696) has the molecular formula C19H27N6+ and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine
PubChem CID135738696
Molecular FormulaC19H27N6+
Molecular Weight339.47 g/mol
Exact Mass339.23
IUPAC Name1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine
SMILESCc1ccc(NC(N)=Nc2nc(C)cc(N3CCCCC3)[nH+]2)c(C)c1
InChIInChI=1S/C19H26N6/c1-13-7-8-16(14(2)11-13)22-18(20)24-19-21-15(3)12-17(23-19)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10H2,1-3H3,(H3,20,21,22,23,24)/p+1
InChIKeyFTUASJMDPFCADW-UHFFFAOYSA-O
XLogP2.87
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2,4-dimethylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135481551
1-(2,4-dimethylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645093
N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031
1-(2,4-dimethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318117
5-(azepan-1-yl)-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109196864
2-cyclopropyl-1-(2,4-dimethylphenyl)guanidine
CID 62379078
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 91968079
(5R)-4-amino-N-(2,4-dimethylphenyl)-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29102314
1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075665
N-(2,4-dimethylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921853
N-(2,4-dimethylphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133640

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine (CID 135738696) is 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine is Cc1ccc(NC(N)=Nc2nc(C)cc(N3CCCCC3)[nH+]2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine?
The InChIKey is FTUASJMDPFCADW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N6/c1-13-7-8-16(14(2)11-13)22-18(20)24-19-21-15(3)12-17(23-19)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10H2,1-3H3,(H3,20,21,22,23,24)/p+1.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine?
1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine has a molecular weight of 339.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(4-methyl-6-piperidin-1-ylpyrimidin-1-ium-2-yl)guanidine is sourced from PubChem (CID 135738696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).