1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide

C9H12N4 — CID 171115230

IUPAC1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide
SMILESN#CNC1=NCC2CCCC=C2N1
InChIInChI=1S/C9H12N4/c10-6-12-9-11-5-7-3-1-2-4-8(7)13-9/h4,7H,1-3,5H2,(H2,11,12,13)
InChIKeyFKYLUNUMADWKDE-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.70
Rot. Bonds

About 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide

1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide (PubChem CID 171115230) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide.

Molecular Properties

Compound Name1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide
PubChem CID171115230
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide
SMILESN#CNC1=NCC2CCCC=C2N1
InChIInChI=1S/C9H12N4/c10-6-12-9-11-5-7-3-1-2-4-8(7)13-9/h4,7H,1-3,5H2,(H2,11,12,13)
InChIKeyFKYLUNUMADWKDE-UHFFFAOYSA-N
XLogP0.70
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Hexahydro-2(1H)-chinazolinimine
CID 129630045
1,3a,4,9b-Tetrahydroperimidin-2-amine
CID 176531881

Frequently Asked Questions

What is the IUPAC name of 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide?
The IUPAC name of 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide (CID 171115230) is 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide.
What is the SMILES notation for 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide?
The canonical SMILES for 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide is N#CNC1=NCC2CCCC=C2N1.
What is the InChIKey of 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide?
The InChIKey is FKYLUNUMADWKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c10-6-12-9-11-5-7-3-1-2-4-8(7)13-9/h4,7H,1-3,5H2,(H2,11,12,13).
What are the key properties of 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide?
1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide has a molecular weight of 176.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5,6,7-hexahydroquinazolin-2-ylcyanamide is sourced from PubChem (CID 171115230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).