3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile

C19H17N3O3 — CID 155523266

IUPAC3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile
SMILESCOc1cc(CCn2cnc3ccc(C#N)cc3c2=O)cc(OC)c1
InChIInChI=1S/C19H17N3O3/c1-24-15-7-13(8-16(10-15)25-2)5-6-22-12-21-18-4-3-14(11-20)9-17(18)19(22)23/h3-4,7-10,12H,5-6H2,1-2H3
InChIKeyYUALMRIHJBUGRJ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.53
Rot. Bonds5

About 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile

3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile (PubChem CID 155523266) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile
PubChem CID155523266
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile
SMILESCOc1cc(CCn2cnc3ccc(C#N)cc3c2=O)cc(OC)c1
InChIInChI=1S/C19H17N3O3/c1-24-15-7-13(8-16(10-15)25-2)5-6-22-12-21-18-4-3-14(11-20)9-17(18)19(22)23/h3-4,7-10,12H,5-6H2,1-2H3
InChIKeyYUALMRIHJBUGRJ-UHFFFAOYSA-N
XLogP2.53
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile (CID 155523266) is 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile is COc1cc(CCn2cnc3ccc(C#N)cc3c2=O)cc(OC)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile?
The InChIKey is YUALMRIHJBUGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-24-15-7-13(8-16(10-15)25-2)5-6-22-12-21-18-4-3-14(11-20)9-17(18)19(22)23/h3-4,7-10,12H,5-6H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile?
3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethyl]-4-oxoquinazoline-6-carbonitrile is sourced from PubChem (CID 155523266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).