3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile

C16H19N5O — CID 142977081

IUPAC3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile
SMILESCC(c1nc2ccc(C#N)cc2c(=O)n1C)N1CCNCC1
InChIInChI=1S/C16H19N5O/c1-11(21-7-5-18-6-8-21)15-19-14-4-3-12(10-17)9-13(14)16(22)20(15)2/h3-4,9,11,18H,5-8H2,1-2H3
InChIKeyIOIYWQJYQWJZKQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.77
Rot. Bonds2

About 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile

3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile (PubChem CID 142977081) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile
PubChem CID142977081
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile
SMILESCC(c1nc2ccc(C#N)cc2c(=O)n1C)N1CCNCC1
InChIInChI=1S/C16H19N5O/c1-11(21-7-5-18-6-8-21)15-19-14-4-3-12(10-17)9-13(14)16(22)20(15)2/h3-4,9,11,18H,5-8H2,1-2H3
InChIKeyIOIYWQJYQWJZKQ-UHFFFAOYSA-N
XLogP0.77
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
CID 59993458
1-methyl-2-(1-piperazin-1-ylethyl)benzimidazole
CID 54914315
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147
6-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993194
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59993528
2-[5-methyl-2-(1-piperazin-1-ylethyl)benzimidazol-1-yl]acetonitrile
CID 82311223
2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline-9-carbonitrile
CID 58475821
3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile
CID 58186973
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 59701129
(4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
CID 176751933

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile?
The IUPAC name of 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile (CID 142977081) is 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile.
What is the SMILES notation for 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile?
The canonical SMILES for 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile is CC(c1nc2ccc(C#N)cc2c(=O)n1C)N1CCNCC1.
What is the InChIKey of 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile?
The InChIKey is IOIYWQJYQWJZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-11(21-7-5-18-6-8-21)15-19-14-4-3-12(10-17)9-13(14)16(22)20(15)2/h3-4,9,11,18H,5-8H2,1-2H3.
What are the key properties of 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile?
3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile is sourced from PubChem (CID 142977081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).