N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine

C18H19N3 — CID 67604435

IUPACN-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
SMILESC(#CC1=CCCCC1)CCNc1ncnc2ccccc12
InChIInChI=1S/C18H19N3/c1-2-8-15(9-3-1)10-6-7-13-19-18-16-11-4-5-12-17(16)20-14-21-18/h4-5,8,11-12,14H,1-3,7,9,13H2,(H,19,20,21)
InChIKeyOEQVRPBCKNJGNO-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.94
Rot. Bonds3

About N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine

N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67604435) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
PubChem CID67604435
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC NameN-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
SMILESC(#CC1=CCCCC1)CCNc1ncnc2ccccc12
InChIInChI=1S/C18H19N3/c1-2-8-15(9-3-1)10-6-7-13-19-18-16-11-4-5-12-17(16)20-14-21-18/h4-5,8,11-12,14H,1-3,7,9,13H2,(H,19,20,21)
InChIKeyOEQVRPBCKNJGNO-UHFFFAOYSA-N
XLogP3.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine (CID 67604435) is N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine is C(#CC1=CCCCC1)CCNc1ncnc2ccccc12.
What is the InChIKey of N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is OEQVRPBCKNJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-8-15(9-3-1)10-6-7-13-19-18-16-11-4-5-12-17(16)20-14-21-18/h4-5,8,11-12,14H,1-3,7,9,13H2,(H,19,20,21).
What are the key properties of N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine?
N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine has a molecular weight of 277.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67604435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).