2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline

C20H23N4+ — CID 4614039

IUPAC2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline
SMILESCc1cccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)c1
InChIInChI=1S/C20H22N4/c1-15-6-5-7-16(14-15)19-21-18-9-4-3-8-17(18)20(22-19)24-12-10-23(2)11-13-24/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyXSMHCEMGPRSOKV-UHFFFAOYSA-O
MW319.43 g/mol
LogP1.94
Rot. Bonds2

About 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline

2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline (PubChem CID 4614039) has the molecular formula C20H23N4+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline
PubChem CID4614039
Molecular FormulaC20H23N4+
Molecular Weight319.43 g/mol
Exact Mass319.19
IUPAC Name2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline
SMILESCc1cccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)c1
InChIInChI=1S/C20H22N4/c1-15-6-5-7-16(14-15)19-21-18-9-4-3-8-17(18)20(22-19)24-12-10-23(2)11-13-24/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyXSMHCEMGPRSOKV-UHFFFAOYSA-O
XLogP1.94
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)quinazoline
CID 22330526
4-(4-ethylpiperazin-1-yl)-2-(4-methylphenyl)quinazoline;hydrochloride
CID 2790962
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)quinazoline
CID 4110916
4-[2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-yl]morpholine
CID 7349051
2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
CID 659763
2-(3,4-difluorophenyl)-4-piperidin-1-ylquinazoline
CID 25133120
4-piperidin-1-yl-2-pyridin-4-ylquinazoline
CID 820815
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 141288937
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazoline
CID 731359
4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
CID 23852302
N-ethyl-2-(3-methylphenyl)quinazolin-4-amine
CID 63501184

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline?
The IUPAC name of 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline (CID 4614039) is 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline.
What is the SMILES notation for 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline?
The canonical SMILES for 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline is Cc1cccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline?
The InChIKey is XSMHCEMGPRSOKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4/c1-15-6-5-7-16(14-15)19-21-18-9-4-3-8-17(18)20(22-19)24-12-10-23(2)11-13-24/h3-9,14H,10-13H2,1-2H3/p+1.
What are the key properties of 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline?
2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline has a molecular weight of 319.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)quinazoline is sourced from PubChem (CID 4614039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).