1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine

C16H21N5O — CID 3013233

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H21N5O/c1-11-10-12(2)20-16(19-11)21-15(17)18-9-8-13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyBVHXEVOLFSFPCB-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.07
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine

1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 3013233) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID3013233
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H21N5O/c1-11-10-12(2)20-16(19-11)21-15(17)18-9-8-13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyBVHXEVOLFSFPCB-UHFFFAOYSA-N
XLogP2.07
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine (CID 3013233) is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is BVHXEVOLFSFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-10-12(2)20-16(19-11)21-15(17)18-9-8-13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine?
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 299.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 3013233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).