2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

C13H15N5O — CID 135417572

IUPAC2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(N/C(N)=N/Cc2ccccc2)n1
InChIInChI=1S/C13H15N5O/c1-9-7-11(19)17-13(16-9)18-12(14)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,16,17,18,19)
InChIKeyOJFCDEFERSGRNQ-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.01
Rot. Bonds3

About 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135417572) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135417572
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(N/C(N)=N/Cc2ccccc2)n1
InChIInChI=1S/C13H15N5O/c1-9-7-11(19)17-13(16-9)18-12(14)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,16,17,18,19)
InChIKeyOJFCDEFERSGRNQ-UHFFFAOYSA-N
XLogP1.01
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135417572) is 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is Cc1cc(=O)[nH]c(N/C(N)=N/Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is OJFCDEFERSGRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-9-7-11(19)17-13(16-9)18-12(14)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,16,17,18,19).
What are the key properties of 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 257.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135417572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).