2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione

C16H18N2O2 — CID 123966063

IUPAC2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione
SMILESCC(C(=O)c1ncnc2ccccc12)C(=O)C(C)(C)C
InChIInChI=1S/C16H18N2O2/c1-10(15(20)16(2,3)4)14(19)13-11-7-5-6-8-12(11)17-9-18-13/h5-10H,1-4H3
InChIKeySLVQKWWDJNWVNN-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.06
Rot. Bonds3

About 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione

2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione (PubChem CID 123966063) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione.

Molecular Properties

Compound Name2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione
PubChem CID123966063
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione
SMILESCC(C(=O)c1ncnc2ccccc12)C(=O)C(C)(C)C
InChIInChI=1S/C16H18N2O2/c1-10(15(20)16(2,3)4)14(19)13-11-7-5-6-8-12(11)17-9-18-13/h5-10H,1-4H3
InChIKeySLVQKWWDJNWVNN-UHFFFAOYSA-N
XLogP3.06
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one
CID 147353970
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
N-butylquinazoline-4-carboxamide
CID 110702643
1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
CID 112583432
3,3-dimethyl-1-quinazolin-4-ylbutan-2-ol
CID 63201598
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745
1,3-di(propan-2-yl)-1-quinazolin-4-ylurea
CID 122214994
3-methyl-1-(quinazolin-4-ylamino)butan-2-ol
CID 113240545
2-quinazolin-4-yloxybenzoic acid
CID 61395473
4-quinazolin-4-yloxybenzoic acid
CID 61395638

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione?
The IUPAC name of 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione (CID 123966063) is 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione.
What is the SMILES notation for 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione?
The canonical SMILES for 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione is CC(C(=O)c1ncnc2ccccc12)C(=O)C(C)(C)C.
What is the InChIKey of 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione?
The InChIKey is SLVQKWWDJNWVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(15(20)16(2,3)4)14(19)13-11-7-5-6-8-12(11)17-9-18-13/h5-10H,1-4H3.
What are the key properties of 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione?
2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione has a molecular weight of 270.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-quinazolin-4-ylpentane-1,3-dione is sourced from PubChem (CID 123966063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).