1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide

C11H20IN5O — CID 122125888

IUPAC1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1nccc(OC)n1.I
InChIInChI=1S/C11H19N5O.HI/c1-4-8(2)15-11(12)14-7-9-13-6-5-10(16-9)17-3;/h5-6,8H,4,7H2,1-3H3,(H3,12,14,15);1H
InChIKeyKGHDINQVZSDKID-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.31
Rot. Bonds5

About 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide

1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 122125888) has the molecular formula C11H20IN5O and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID122125888
Molecular FormulaC11H20IN5O
Molecular Weight365.22 g/mol
Exact Mass365.07
IUPAC Name1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1nccc(OC)n1.I
InChIInChI=1S/C11H19N5O.HI/c1-4-8(2)15-11(12)14-7-9-13-6-5-10(16-9)17-3;/h5-6,8H,4,7H2,1-3H3,(H3,12,14,15);1H
InChIKeyKGHDINQVZSDKID-UHFFFAOYSA-N
XLogP1.31
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide (CID 122125888) is 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/Cc1nccc(OC)n1.I.
What is the InChIKey of 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KGHDINQVZSDKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O.HI/c1-4-8(2)15-11(12)14-7-9-13-6-5-10(16-9)17-3;/h5-6,8H,4,7H2,1-3H3,(H3,12,14,15);1H.
What are the key properties of 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 365.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(4-methoxypyrimidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 122125888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).