1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine

C18H22N6O — CID 46887114

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine
SMILESCOc1ccc2c(CC/N=C(\N)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C18H22N6O/c1-11-8-12(2)23-18(22-11)24-17(19)20-7-6-13-10-21-16-9-14(25-3)4-5-15(13)16/h4-5,8-10,21H,6-7H2,1-3H3,(H3,19,20,22,23,24)
InChIKeyMBTYAIBNXXIOCM-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.55
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine

1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine (PubChem CID 46887114) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine
PubChem CID46887114
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine
SMILESCOc1ccc2c(CC/N=C(\N)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C18H22N6O/c1-11-8-12(2)23-18(22-11)24-17(19)20-7-6-13-10-21-16-9-14(25-3)4-5-15(13)16/h4-5,8-10,21H,6-7H2,1-3H3,(H3,19,20,22,23,24)
InChIKeyMBTYAIBNXXIOCM-UHFFFAOYSA-N
XLogP2.55
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
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-(6-methoxy-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine (CID 46887114) is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine is COc1ccc2c(CC/N=C(\N)Nc3nc(C)cc(C)n3)c[nH]c2c1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is MBTYAIBNXXIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-8-12(2)23-18(22-11)24-17(19)20-7-6-13-10-21-16-9-14(25-3)4-5-15(13)16/h4-5,8-10,21H,6-7H2,1-3H3,(H3,19,20,22,23,24).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine?
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(6-methoxy-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 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-(6-methoxy-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 46887114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).