2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

C16H20N4O2 — CID 135402471

IUPAC2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)15(21)7-6-14-17-13-5-3-2-4-12(13)16(22)18-14/h2-5H,6-11H2,1H3,(H,17,18,22)
InChIKeyRXDJEWSQRIMMOI-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.63
Rot. Bonds3

About 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135402471) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135402471
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)15(21)7-6-14-17-13-5-3-2-4-12(13)16(22)18-14/h2-5H,6-11H2,1H3,(H,17,18,22)
InChIKeyRXDJEWSQRIMMOI-UHFFFAOYSA-N
XLogP0.63
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (CID 135402471) is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is CN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is RXDJEWSQRIMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)15(21)7-6-14-17-13-5-3-2-4-12(13)16(22)18-14/h2-5H,6-11H2,1H3,(H,17,18,22).
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 300.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).