2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile

C21H22N4O2 — CID 17449897

IUPAC2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCc1ccccc1OCCN(C)Cc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C21H22N4O2/c1-16-7-3-6-10-19(16)27-14-13-24(2)15-20-23-18-9-5-4-8-17(18)21(26)25(20)12-11-22/h3-10H,12-15H2,1-2H3
InChIKeyAOHYTBCHIZGQNN-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.74
Rot. Bonds7

About 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 17449897) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID17449897
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCc1ccccc1OCCN(C)Cc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C21H22N4O2/c1-16-7-3-6-10-19(16)27-14-13-24(2)15-20-23-18-9-5-4-8-17(18)21(26)25(20)12-11-22/h3-10H,12-15H2,1-2H3
InChIKeyAOHYTBCHIZGQNN-UHFFFAOYSA-N
XLogP2.74
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 17449897) is 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile is Cc1ccccc1OCCN(C)Cc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is AOHYTBCHIZGQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-16-7-3-6-10-19(16)27-14-13-24(2)15-20-23-18-9-5-4-8-17(18)21(26)25(20)12-11-22/h3-10H,12-15H2,1-2H3.
What are the key properties of 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 362.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 17449897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).