3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione

C22H25N5O3 — CID 4049928

IUPAC3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O3/c28-20(26-15-13-25(14-16-26)19-9-3-5-11-23-19)10-4-6-12-27-21(29)17-7-1-2-8-18(17)24-22(27)30/h1-3,5,7-9,11H,4,6,10,12-16H2,(H,24,30)
InChIKeyOWXSRXIZRVVCCQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.60
Rot. Bonds6

About 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione

3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione (PubChem CID 4049928) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione
PubChem CID4049928
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O3/c28-20(26-15-13-25(14-16-26)19-9-3-5-11-23-19)10-4-6-12-27-21(29)17-7-1-2-8-18(17)24-22(27)30/h1-3,5,7-9,11H,4,6,10,12-16H2,(H,24,30)
InChIKeyOWXSRXIZRVVCCQ-UHFFFAOYSA-N
XLogP1.60
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 107867
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CID 71405
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CID 50922681
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CID 120053
CID 120053
CID 46901383
CID 46901383
CID 129989
CID 129989
CID 70169
CID 70169
CID 9842556
CID 9842556
CID 44189332
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CID 91933875
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CID 118409668
CID 118409668

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione (CID 4049928) is 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione is O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione?
The InChIKey is OWXSRXIZRVVCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-20(26-15-13-25(14-16-26)19-9-3-5-11-23-19)10-4-6-12-27-21(29)17-7-1-2-8-18(17)24-22(27)30/h1-3,5,7-9,11H,4,6,10,12-16H2,(H,24,30).
What are the key properties of 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione?
3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione has a molecular weight of 407.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4049928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).