3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione

C21H23N5O3 — CID 4135295

IUPAC3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N5O3/c27-19(25-14-12-24(13-15-25)18-8-3-4-10-22-18)9-5-11-26-20(28)16-6-1-2-7-17(16)23-21(26)29/h1-4,6-8,10H,5,9,11-15H2,(H,23,29)
InChIKeyOSBPLZYMQLMFLF-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.21
Rot. Bonds5

About 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione

3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione (PubChem CID 4135295) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
PubChem CID4135295
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N5O3/c27-19(25-14-12-24(13-15-25)18-8-3-4-10-22-18)9-5-11-26-20(28)16-6-1-2-7-17(16)23-21(26)29/h1-4,6-8,10H,5,9,11-15H2,(H,23,29)
InChIKeyOSBPLZYMQLMFLF-UHFFFAOYSA-N
XLogP1.21
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione (CID 4135295) is 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione is O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The InChIKey is OSBPLZYMQLMFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-19(25-14-12-24(13-15-25)18-8-3-4-10-22-18)9-5-11-26-20(28)16-6-1-2-7-17(16)23-21(26)29/h1-4,6-8,10H,5,9,11-15H2,(H,23,29).
What are the key properties of 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione has a molecular weight of 393.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4135295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).