1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine

C7H12N6O — CID 148630679

IUPAC1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine
SMILESN#CNC(N)=NCN1CCC(=O)NC1
InChIInChI=1S/C7H12N6O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13/h1-2,4-5H2,(H,11,14)(H3,9,10,12)
InChIKeyNIBUKUCVBOQIKZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.89
Rot. Bonds2

About 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine

1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine (PubChem CID 148630679) has the molecular formula C7H12N6O and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine
PubChem CID148630679
Molecular FormulaC7H12N6O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine
SMILESN#CNC(N)=NCN1CCC(=O)NC1
InChIInChI=1S/C7H12N6O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13/h1-2,4-5H2,(H,11,14)(H3,9,10,12)
InChIKeyNIBUKUCVBOQIKZ-UHFFFAOYSA-N
XLogP-1.89
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
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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Related Compounds

Pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-
CID 137198303
2-Methylimino-1,3-diazinan-4-one
CID 135763254
2-methylimino-5,6-dihydro-1H-pyrimidin-3-id-4-one;rhodium
CID 153391584
1-(N'-cyanocarbamimidoyl)-1,3-diazinane-5-carboxamide
CID 164147525
1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea
CID 176540786
2,6-Diamino-1,3-diazinan-4-one
CID 71651268
2,3,4,7,8,9-Hexahydropyrimido[1,2-a]pyrimidin-6-one
CID 73412120
5,6-Dihydro-2-(1-piperazinyl)-4(3H)-pyrimidinone
CID 97640903
(Z)-(1-methyl-4-oxo-1,3-diazinan-2-ylidene)urea
CID 135748539
1-Methyl-2-methylimino-1,3-diazinan-4-one
CID 136203059

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine?
The IUPAC name of 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine (CID 148630679) is 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine.
What is the SMILES notation for 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine?
The canonical SMILES for 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine is N#CNC(N)=NCN1CCC(=O)NC1.
What is the InChIKey of 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine?
The InChIKey is NIBUKUCVBOQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13/h1-2,4-5H2,(H,11,14)(H3,9,10,12).
What are the key properties of 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine?
1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine has a molecular weight of 196.21 g/mol, XLogP of -1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine is sourced from PubChem (CID 148630679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).