4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one

C19H21N3O — CID 22972936

IUPAC4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CCc2ccncc2)c2ccccc12
InChIInChI=1S/C19H21N3O/c1-19(2,3)17-15-6-4-5-7-16(15)22(18(23)21-17)13-10-14-8-11-20-12-9-14/h4-9,11-12H,10,13H2,1-3H3
InChIKeySMPBKPPOIOZPAY-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.33
Rot. Bonds3

About 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one

4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one (PubChem CID 22972936) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one
PubChem CID22972936
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CCc2ccncc2)c2ccccc12
InChIInChI=1S/C19H21N3O/c1-19(2,3)17-15-6-4-5-7-16(15)22(18(23)21-17)13-10-14-8-11-20-12-9-14/h4-9,11-12H,10,13H2,1-3H3
InChIKeySMPBKPPOIOZPAY-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one?
The IUPAC name of 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one (CID 22972936) is 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one?
The canonical SMILES for 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one is CC(C)(C)c1nc(=O)n(CCc2ccncc2)c2ccccc12.
What is the InChIKey of 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one?
The InChIKey is SMPBKPPOIOZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-19(2,3)17-15-6-4-5-7-16(15)22(18(23)21-17)13-10-14-8-11-20-12-9-14/h4-9,11-12H,10,13H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one?
4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one has a molecular weight of 307.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-pyridin-4-ylethyl)quinazolin-2-one is sourced from PubChem (CID 22972936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).