4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

C16H17N3O3 — CID 159290984

IUPAC4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILESCc1nc2cc(CN)ccc2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C16H17N3O3/c1-9-18-13-6-10(8-17)2-4-12(13)16(22)19(9)14-5-3-11(20)7-15(14)21/h2,4,6,14H,3,5,7-8,17H2,1H3
InChIKeyLACQISRLQBWGEA-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.03
Rot. Bonds2

About 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (PubChem CID 159290984) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
PubChem CID159290984
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILESCc1nc2cc(CN)ccc2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C16H17N3O3/c1-9-18-13-6-10(8-17)2-4-12(13)16(22)19(9)14-5-3-11(20)7-15(14)21/h2,4,6,14H,3,5,7-8,17H2,1H3
InChIKeyLACQISRLQBWGEA-UHFFFAOYSA-N
XLogP1.03
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione with MolForge

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Related Compounds

4-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 147199581
(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 157287369
4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione
CID 158499444
4-(5-amino-6,7,8-trideuterio-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 159872530
2-(4-chlorophenyl)-N-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxoquinazolin-5-yl]methyl]acetamide
CID 148731223
4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157289548
(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione
CID 157287368
6-(aminomethyl)-2-methyl-3-piperidin-3-ylquinazolin-4-one
CID 141376185
3-(7-chloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235872
4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 159872549
4-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 148685784
4-[5-amino-6,7,8-trideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 158844427

Frequently Asked Questions

What is the IUPAC name of 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (CID 159290984) is 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is Cc1nc2cc(CN)ccc2c(=O)n1C1CCC(=O)CC1=O.
What is the InChIKey of 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The InChIKey is LACQISRLQBWGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9-18-13-6-10(8-17)2-4-12(13)16(22)19(9)14-5-3-11(20)7-15(14)21/h2,4,6,14H,3,5,7-8,17H2,1H3.
What are the key properties of 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159290984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).