2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one

C25H27N3O3 — CID 135809150

IUPAC2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H27N3O3/c1-4-5-12-28(15-22-26-21-9-7-6-8-20(21)25(30)27-22)14-18-13-23(29)31-24-17(3)16(2)10-11-19(18)24/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,27,30)
InChIKeyDTSYPLMFBWRCBU-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.45
Rot. Bonds7

About 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one

2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135809150) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135809150
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H27N3O3/c1-4-5-12-28(15-22-26-21-9-7-6-8-20(21)25(30)27-22)14-18-13-23(29)31-24-17(3)16(2)10-11-19(18)24/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,27,30)
InChIKeyDTSYPLMFBWRCBU-UHFFFAOYSA-N
XLogP4.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135887003
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
2-[[(7-ethyl-2-oxochromen-4-yl)methyl-(2-methoxyethyl)amino]methyl]-3H-quinazolin-4-one
CID 135809314
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(ethylcarbamoyl)acetamide
CID 135809146
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
N-[[(2S)-butan-2-yl]carbamoyl]-2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809160
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
2-[3-[(dibutylamino)methyl]phenyl]-3H-quinazolin-4-one
CID 168551234
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one (CID 135809150) is 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is DTSYPLMFBWRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-5-12-28(15-22-26-21-9-7-6-8-20(21)25(30)27-22)14-18-13-23(29)31-24-17(3)16(2)10-11-19(18)24/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one?
2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).