1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine

C10H15N7O — CID 57009238

IUPAC1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1nccc(=O)[nH]1
InChIInChI=1S/C10H15N7O/c1-12-10(16-7-11)15-5-4-13-6-8-14-3-2-9(18)17-8/h2-3,13H,4-6H2,1H3,(H2,12,15,16)(H,14,17,18)
InChIKeyCCOIHPGIBGMJGO-UHFFFAOYSA-N
MW249.28 g/mol
LogP-1.49
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine (PubChem CID 57009238) has the molecular formula C10H15N7O and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine
PubChem CID57009238
Molecular FormulaC10H15N7O
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1nccc(=O)[nH]1
InChIInChI=1S/C10H15N7O/c1-12-10(16-7-11)15-5-4-13-6-8-14-3-2-9(18)17-8/h2-3,13H,4-6H2,1H3,(H2,12,15,16)(H,14,17,18)
InChIKeyCCOIHPGIBGMJGO-UHFFFAOYSA-N
XLogP-1.49
TPSA117.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine (CID 57009238) is 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine is C/N=C(\NC#N)NCCNCc1nccc(=O)[nH]1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine?
The InChIKey is CCOIHPGIBGMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O/c1-12-10(16-7-11)15-5-4-13-6-8-14-3-2-9(18)17-8/h2-3,13H,4-6H2,1H3,(H2,12,15,16)(H,14,17,18).
What are the key properties of 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine has a molecular weight of 249.28 g/mol, XLogP of -1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(6-oxo-1H-pyrimidin-2-yl)methylamino]ethyl]guanidine is sourced from PubChem (CID 57009238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).