2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one

C17H26N2O2 — CID 54778264

IUPAC2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1(C)C(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-16(2,3)17(4)18-14-10-7-6-9-13(14)15(20)19(17)11-8-12-21-5/h6-7,9-10,18H,8,11-12H2,1-5H3
InChIKeyXPKVOMIQPRLMGO-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.35
Rot. Bonds4

About 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one

2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one (PubChem CID 54778264) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
PubChem CID54778264
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1(C)C(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-16(2,3)17(4)18-14-10-7-6-9-13(14)15(20)19(17)11-8-12-21-5/h6-7,9-10,18H,8,11-12H2,1-5H3
InChIKeyXPKVOMIQPRLMGO-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779575
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
3-(3-methoxypropyl)-2-methyl-2-(2-propoxyphenyl)-1H-quinazolin-4-one
CID 54778619
3-(3-methoxypropyl)-2-methyl-2-[4-(2-methylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54778341
2-ethyl-3-(3-methoxypropyl)-2-[4-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
CID 54780419
2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
CID 54778725
2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one
CID 54778267
3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
CID 54778667
2-(2-hexoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778824
2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778829
3-(3-methoxypropyl)-2-(2-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 54778638
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The IUPAC name of 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one (CID 54778264) is 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one is COCCCN1C(=O)c2ccccc2NC1(C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The InChIKey is XPKVOMIQPRLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-16(2,3)17(4)18-14-10-7-6-9-13(14)15(20)19(17)11-8-12-21-5/h6-7,9-10,18H,8,11-12H2,1-5H3.
What are the key properties of 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one has a molecular weight of 290.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 54778264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).