9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

C20H21N6+ — CID 7537750

IUPAC9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(c5cccc[nH+]5)CC4)ncnc3c12
InChIInChI=1S/C20H20N6/c1-14-5-4-6-15-17(14)18-19(24-15)20(23-13-22-18)26-11-9-25(10-12-26)16-7-2-3-8-21-16/h2-8,13,24H,9-12H2,1H3/p+1
InChIKeyQTYTZZVMCSNAJV-UHFFFAOYSA-O
MW345.43 g/mol
LogP2.56
Rot. Bonds2

About 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 7537750) has the molecular formula C20H21N6+ and a molecular weight of 345.43 g/mol. Its IUPAC name is 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID7537750
Molecular FormulaC20H21N6+
Molecular Weight345.43 g/mol
Exact Mass345.18
IUPAC Name9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(c5cccc[nH+]5)CC4)ncnc3c12
InChIInChI=1S/C20H20N6/c1-14-5-4-6-15-17(14)18-19(24-15)20(23-13-22-18)26-11-9-25(10-12-26)16-7-2-3-8-21-16/h2-8,13,24H,9-12H2,1H3/p+1
InChIKeyQTYTZZVMCSNAJV-UHFFFAOYSA-O
XLogP2.56
TPSA62.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 7537750) is 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is Cc1cccc2[nH]c3c(N4CCN(c5cccc[nH+]5)CC4)ncnc3c12.
What is the InChIKey of 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is QTYTZZVMCSNAJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N6/c1-14-5-4-6-15-17(14)18-19(24-15)20(23-13-22-18)26-11-9-25(10-12-26)16-7-2-3-8-21-16/h2-8,13,24H,9-12H2,1H3/p+1.
What are the key properties of 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 345.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 7537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).