2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile

C20H19ClN4O2 — CID 24591180

IUPAC2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCN(CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C20H19ClN4O2/c1-24(12-13-27-16-8-6-15(21)7-9-16)14-19-23-18-5-3-2-4-17(18)20(26)25(19)11-10-22/h2-9H,11-14H2,1H3
InChIKeyCHAREHZHBWOFEY-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.08
Rot. Bonds7

About 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 24591180) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID24591180
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCN(CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C20H19ClN4O2/c1-24(12-13-27-16-8-6-15(21)7-9-16)14-19-23-18-5-3-2-4-17(18)20(26)25(19)11-10-22/h2-9H,11-14H2,1H3
InChIKeyCHAREHZHBWOFEY-UHFFFAOYSA-N
XLogP3.08
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 24591180) is 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile is CN(CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is CHAREHZHBWOFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-24(12-13-27-16-8-6-15(21)7-9-16)14-19-23-18-5-3-2-4-17(18)20(26)25(19)11-10-22/h2-9H,11-14H2,1H3.
What are the key properties of 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 382.85 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 24591180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).