2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C16H22N4O2 — CID 136868764

IUPAC2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(CCCO)CC2)nc2ccccc12
InChIInChI=1S/C16H22N4O2/c21-11-3-6-19-7-9-20(10-8-19)12-15-17-14-5-2-1-4-13(14)16(22)18-15/h1-2,4-5,21H,3,6-12H2,(H,17,18,22)
InChIKeyOXNNJSRAEBQLMR-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.42
Rot. Bonds5

About 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136868764) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136868764
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(CCCO)CC2)nc2ccccc12
InChIInChI=1S/C16H22N4O2/c21-11-3-6-19-7-9-20(10-8-19)12-15-17-14-5-2-1-4-13(14)16(22)18-15/h1-2,4-5,21H,3,6-12H2,(H,17,18,22)
InChIKeyOXNNJSRAEBQLMR-UHFFFAOYSA-N
XLogP0.42
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 136868764) is 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(CCCO)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is OXNNJSRAEBQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-11-3-6-19-7-9-20(10-8-19)12-15-17-14-5-2-1-4-13(14)16(22)18-15/h1-2,4-5,21H,3,6-12H2,(H,17,18,22).
What are the key properties of 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 302.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136868764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).