1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione

C18H21N3O3 — CID 136539345

IUPAC1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
SMILESCC1=C(C)CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1
InChIInChI=1S/C18H21N3O3/c1-12-7-9-20(11-13(12)2)16(22)8-10-21-15-6-4-3-5-14(15)17(23)19-18(21)24/h3-6H,7-11H2,1-2H3,(H,19,23,24)
InChIKeyIMYPICXNNQMJBF-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.65
Rot. Bonds3

About 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione

1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione (PubChem CID 136539345) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
PubChem CID136539345
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
SMILESCC1=C(C)CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1
InChIInChI=1S/C18H21N3O3/c1-12-7-9-20(11-13(12)2)16(22)8-10-21-15-6-4-3-5-14(15)17(23)19-18(21)24/h3-6H,7-11H2,1-2H3,(H,19,23,24)
InChIKeyIMYPICXNNQMJBF-UHFFFAOYSA-N
XLogP1.65
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione with MolForge

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Related Compounds

1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 124589712
1-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 24545134
1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 51274736
1-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 25398527
1-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]quinazoline-2,4-dione
CID 31952799
1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256924
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
1-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 41310154
1-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 119623359
2-[4-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 166196801
1-[3-[(3S,5R)-3-fluoro-5-hydroxypiperidin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 167763098
ethyl 4-(2,4-dioxoquinazolin-1-yl)butanoate
CID 19087677

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione?
The IUPAC name of 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione (CID 136539345) is 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione is CC1=C(C)CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione?
The InChIKey is IMYPICXNNQMJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-7-9-20(11-13(12)2)16(22)8-10-21-15-6-4-3-5-14(15)17(23)19-18(21)24/h3-6H,7-11H2,1-2H3,(H,19,23,24).
What are the key properties of 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione?
1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]quinazoline-2,4-dione is sourced from PubChem (CID 136539345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).