5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one

C24H27N3O2 — CID 3526439

IUPAC5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C24H27N3O2/c1-3-24(2)16-17-10-7-8-13-19(17)21-20(24)22(29)27(18-11-5-4-6-12-18)23(26-21)25-14-9-15-28/h4-8,10-13,28H,3,9,14-16H2,1-2H3,(H,25,26)
InChIKeyMZPINEFXPDPYQS-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.92
Rot. Bonds6

About 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one

5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one (PubChem CID 3526439) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
PubChem CID3526439
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C24H27N3O2/c1-3-24(2)16-17-10-7-8-13-19(17)21-20(24)22(29)27(18-11-5-4-6-12-18)23(26-21)25-14-9-15-28/h4-8,10-13,28H,3,9,14-16H2,1-2H3,(H,25,26)
InChIKeyMZPINEFXPDPYQS-UHFFFAOYSA-N
XLogP3.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxypropyl)amino]-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135435204
5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135478636
2-[(2-hydroxyethyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1824787
2-[(2-hydroxyethyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1893664
2-[(3-hydroxypropyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1917592
5-ethyl-2-((3-hydroxypropyl)amino)-3,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 3762102
3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 3803861
3,5-diethyl-2-(2-hydroxyethylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 4264276
5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135455091
2-[(3-hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 650809
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135468512
(R)-3-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-6-(phenylamino)pyrimidin-4(3H)-one
CID 134451202

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one (CID 3526439) is 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21.
What is the InChIKey of 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is MZPINEFXPDPYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-3-24(2)16-17-10-7-8-13-19(17)21-20(24)22(29)27(18-11-5-4-6-12-18)23(26-21)25-14-9-15-28/h4-8,10-13,28H,3,9,14-16H2,1-2H3,(H,25,26).
What are the key properties of 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 389.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 3526439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).