2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one

C13H16N4O — CID 135414585

IUPAC2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2ccccc12
InChIInChI=1S/C13H16N4O/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17/h1-4,14H,5-9H2,(H,15,16,18)
InChIKeyXNFJHMZAAZCLKJ-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.33
Rot. Bonds2

About 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one

2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one (PubChem CID 135414585) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
PubChem CID135414585
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2ccccc12
InChIInChI=1S/C13H16N4O/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17/h1-4,14H,5-9H2,(H,15,16,18)
InChIKeyXNFJHMZAAZCLKJ-UHFFFAOYSA-N
XLogP0.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one (CID 135414585) is 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CN2CCNCC2)nc2ccccc12.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The InChIKey is XNFJHMZAAZCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17/h1-4,14H,5-9H2,(H,15,16,18).
What are the key properties of 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one has a molecular weight of 244.30 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135414585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).