2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol

C21H21N3O4 — CID 57033343

IUPAC2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol
SMILESCOc1cc(Nc2ncc3c(n2)-c2cc(O)ccc2CC3)cc(OC)c1OC
InChIInChI=1S/C21H21N3O4/c1-26-17-8-14(9-18(27-2)20(17)28-3)23-21-22-11-13-5-4-12-6-7-15(25)10-16(12)19(13)24-21/h6-11,25H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyBFJGPKZPSBGJFM-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.72
Rot. Bonds5

About 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol

2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol (PubChem CID 57033343) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol
PubChem CID57033343
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol
SMILESCOc1cc(Nc2ncc3c(n2)-c2cc(O)ccc2CC3)cc(OC)c1OC
InChIInChI=1S/C21H21N3O4/c1-26-17-8-14(9-18(27-2)20(17)28-3)23-21-22-11-13-5-4-12-6-7-15(25)10-16(12)19(13)24-21/h6-11,25H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyBFJGPKZPSBGJFM-UHFFFAOYSA-N
XLogP3.72
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol?
The IUPAC name of 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol (CID 57033343) is 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol.
What is the SMILES notation for 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol?
The canonical SMILES for 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol is COc1cc(Nc2ncc3c(n2)-c2cc(O)ccc2CC3)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol?
The InChIKey is BFJGPKZPSBGJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-17-8-14(9-18(27-2)20(17)28-3)23-21-22-11-13-5-4-12-6-7-15(25)10-16(12)19(13)24-21/h6-11,25H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol?
2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol has a molecular weight of 379.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyanilino)-5,6-dihydrobenzo[h]quinazolin-9-ol is sourced from PubChem (CID 57033343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).