2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline

C23H23N6+ — CID 9338628

IUPAC2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline
SMILESc1cncc(-c2nc(N3CC[NH+](Cc4ccncc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C23H22N6/c1-2-6-21-20(5-1)23(27-22(26-21)19-4-3-9-25-16-19)29-14-12-28(13-15-29)17-18-7-10-24-11-8-18/h1-11,16H,12-15,17H2/p+1
InChIKeyCJOGBNLKATUGSV-UHFFFAOYSA-O
MW383.48 g/mol
LogP1.99
Rot. Bonds4

About 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline

2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline (PubChem CID 9338628) has the molecular formula C23H23N6+ and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline.

Molecular Properties

Compound Name2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline
PubChem CID9338628
Molecular FormulaC23H23N6+
Molecular Weight383.48 g/mol
Exact Mass383.20
IUPAC Name2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline
SMILESc1cncc(-c2nc(N3CC[NH+](Cc4ccncc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C23H22N6/c1-2-6-21-20(5-1)23(27-22(26-21)19-4-3-9-25-16-19)29-14-12-28(13-15-29)17-18-7-10-24-11-8-18/h1-11,16H,12-15,17H2/p+1
InChIKeyCJOGBNLKATUGSV-UHFFFAOYSA-O
XLogP1.99
TPSA59.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline?
The IUPAC name of 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline (CID 9338628) is 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline.
What is the SMILES notation for 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline?
The canonical SMILES for 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline is c1cncc(-c2nc(N3CC[NH+](Cc4ccncc4)CC3)c3ccccc3n2)c1.
What is the InChIKey of 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline?
The InChIKey is CJOGBNLKATUGSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N6/c1-2-6-21-20(5-1)23(27-22(26-21)19-4-3-9-25-16-19)29-14-12-28(13-15-29)17-18-7-10-24-11-8-18/h1-11,16H,12-15,17H2/p+1.
What are the key properties of 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline?
2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline has a molecular weight of 383.48 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline is sourced from PubChem (CID 9338628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).