2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile

C20H17N5O2 — CID 44554784

IUPAC2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cccc(CN4CCOCC4=O)c3)ncc2c1
InChIInChI=1S/C20H17N5O2/c21-10-14-4-5-18-16(8-14)11-22-20(24-18)23-17-3-1-2-15(9-17)12-25-6-7-27-13-19(25)26/h1-5,8-9,11H,6-7,12-13H2,(H,22,23,24)
InChIKeyZKEGSZZPCHIMKI-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.60
Rot. Bonds4

About 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile

2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile (PubChem CID 44554784) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile
PubChem CID44554784
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cccc(CN4CCOCC4=O)c3)ncc2c1
InChIInChI=1S/C20H17N5O2/c21-10-14-4-5-18-16(8-14)11-22-20(24-18)23-17-3-1-2-15(9-17)12-25-6-7-27-13-19(25)26/h1-5,8-9,11H,6-7,12-13H2,(H,22,23,24)
InChIKeyZKEGSZZPCHIMKI-UHFFFAOYSA-N
XLogP2.60
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile?
The IUPAC name of 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile (CID 44554784) is 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile.
What is the SMILES notation for 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile?
The canonical SMILES for 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile is N#Cc1ccc2nc(Nc3cccc(CN4CCOCC4=O)c3)ncc2c1.
What is the InChIKey of 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile?
The InChIKey is ZKEGSZZPCHIMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-10-14-4-5-18-16(8-14)11-22-20(24-18)23-17-3-1-2-15(9-17)12-25-6-7-27-13-19(25)26/h1-5,8-9,11H,6-7,12-13H2,(H,22,23,24).
What are the key properties of 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile?
2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile is sourced from PubChem (CID 44554784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).