2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline

C21H27N3O — CID 118723359

IUPAC2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline
SMILESc1ccc(-c2nc3c(c(OCCCN4CCCC4)n2)CCCC3)cc1
InChIInChI=1S/C21H27N3O/c1-2-9-17(10-3-1)20-22-19-12-5-4-11-18(19)21(23-20)25-16-8-15-24-13-6-7-14-24/h1-3,9-10H,4-8,11-16H2
InChIKeyQYPADQAVODSZMK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.89
Rot. Bonds6

About 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline

2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline (PubChem CID 118723359) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline
PubChem CID118723359
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline
SMILESc1ccc(-c2nc3c(c(OCCCN4CCCC4)n2)CCCC3)cc1
InChIInChI=1S/C21H27N3O/c1-2-9-17(10-3-1)20-22-19-12-5-4-11-18(19)21(23-20)25-16-8-15-24-13-6-7-14-24/h1-3,9-10H,4-8,11-16H2
InChIKeyQYPADQAVODSZMK-UHFFFAOYSA-N
XLogP3.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline (CID 118723359) is 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline is c1ccc(-c2nc3c(c(OCCCN4CCCC4)n2)CCCC3)cc1.
What is the InChIKey of 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is QYPADQAVODSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-9-17(10-3-1)20-22-19-12-5-4-11-18(19)21(23-20)25-16-8-15-24-13-6-7-14-24/h1-3,9-10H,4-8,11-16H2.
What are the key properties of 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline?
2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 337.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-pyrrolidin-1-ylpropoxy)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 118723359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).