3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal

C16H19ClN4O — CID 58475577

IUPAC3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal
SMILESCN1CCN(c2nc(CCC=O)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C16H19ClN4O/c1-20-6-8-21(9-7-20)16-18-14(3-2-10-22)13-11-12(17)4-5-15(13)19-16/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyPHQCYEWLBWVQPL-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.17
Rot. Bonds4

About 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal

3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal (PubChem CID 58475577) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal.

Molecular Properties

Compound Name3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal
PubChem CID58475577
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal
SMILESCN1CCN(c2nc(CCC=O)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C16H19ClN4O/c1-20-6-8-21(9-7-20)16-18-14(3-2-10-22)13-11-12(17)4-5-15(13)19-16/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyPHQCYEWLBWVQPL-UHFFFAOYSA-N
XLogP2.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal?
The IUPAC name of 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal (CID 58475577) is 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal.
What is the SMILES notation for 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal?
The canonical SMILES for 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal is CN1CCN(c2nc(CCC=O)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal?
The InChIKey is PHQCYEWLBWVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-20-6-8-21(9-7-20)16-18-14(3-2-10-22)13-11-12(17)4-5-15(13)19-16/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal?
3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal has a molecular weight of 318.81 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]propanal is sourced from PubChem (CID 58475577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).