2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol

C21H23N3O — CID 123671312

IUPAC2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol
SMILESCCC1=NC(c2ccc3c(c2O)CC=CC=C3)C2=C(N)CCCC2=N1
InChIInChI=1S/C21H23N3O/c1-2-18-23-17-10-6-9-16(22)19(17)20(24-18)15-12-11-13-7-4-3-5-8-14(13)21(15)25/h3-5,7,11-12,20,25H,2,6,8-10,22H2,1H3
InChIKeyAZZKZWRTTOOJQS-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.22
Rot. Bonds2

About 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol

2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol (PubChem CID 123671312) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol.

Molecular Properties

Compound Name2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol
PubChem CID123671312
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol
SMILESCCC1=NC(c2ccc3c(c2O)CC=CC=C3)C2=C(N)CCCC2=N1
InChIInChI=1S/C21H23N3O/c1-2-18-23-17-10-6-9-16(22)19(17)20(24-18)15-12-11-13-7-4-3-5-8-14(13)21(15)25/h3-5,7,11-12,20,25H,2,6,8-10,22H2,1H3
InChIKeyAZZKZWRTTOOJQS-UHFFFAOYSA-N
XLogP4.22
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol?
The IUPAC name of 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol (CID 123671312) is 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol.
What is the SMILES notation for 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol?
The canonical SMILES for 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol is CCC1=NC(c2ccc3c(c2O)CC=CC=C3)C2=C(N)CCCC2=N1.
What is the InChIKey of 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol?
The InChIKey is AZZKZWRTTOOJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-18-23-17-10-6-9-16(22)19(17)20(24-18)15-12-11-13-7-4-3-5-8-14(13)21(15)25/h3-5,7,11-12,20,25H,2,6,8-10,22H2,1H3.
What are the key properties of 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol?
2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol has a molecular weight of 333.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol is sourced from PubChem (CID 123671312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).