1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine

C9H12N6O2 — CID 20668491

IUPAC1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine
SMILESC/N=C(\NC#N)NCc1[nH]c(=O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N6O2/c1-5-6(14-9(17)15-7(5)16)3-12-8(11-2)13-4-10/h3H2,1-2H3,(H2,11,12,13)(H2,14,15,16,17)
InChIKeyXKGOBYVMEPZNPC-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.48
Rot. Bonds2

About 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine

1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine (PubChem CID 20668491) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine
PubChem CID20668491
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine
SMILESC/N=C(\NC#N)NCc1[nH]c(=O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N6O2/c1-5-6(14-9(17)15-7(5)16)3-12-8(11-2)13-4-10/h3H2,1-2H3,(H2,11,12,13)(H2,14,15,16,17)
InChIKeyXKGOBYVMEPZNPC-UHFFFAOYSA-N
XLogP-1.48
TPSA125.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine (CID 20668491) is 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine is C/N=C(\NC#N)NCc1[nH]c(=O)[nH]c(=O)c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine?
The InChIKey is XKGOBYVMEPZNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-5-6(14-9(17)15-7(5)16)3-12-8(11-2)13-4-10/h3H2,1-2H3,(H2,11,12,13)(H2,14,15,16,17).
What are the key properties of 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine?
1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine has a molecular weight of 236.23 g/mol, XLogP of -1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]guanidine is sourced from PubChem (CID 20668491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).