2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline

C34H35Cl2N8+ — CID 143396975

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)[NH+]2CCN(Cc3nc(N4CCN(c5ncccn5)CC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C34H34Cl2N8/c35-27-10-6-25(7-11-27)32(26-8-12-28(36)13-9-26)42-18-16-41(17-19-42)24-31-39-30-5-2-1-4-29(30)33(40-31)43-20-22-44(23-21-43)34-37-14-3-15-38-34/h1-15,32H,16-24H2/p+1
InChIKeyUQHNEGODMVNEOB-UHFFFAOYSA-O
MW626.62 g/mol
LogP4.54
Rot. Bonds7

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline (PubChem CID 143396975) has the molecular formula C34H35Cl2N8+ and a molecular weight of 626.62 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
PubChem CID143396975
Molecular FormulaC34H35Cl2N8+
Molecular Weight626.62 g/mol
Exact Mass625.24
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)[NH+]2CCN(Cc3nc(N4CCN(c5ncccn5)CC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C34H34Cl2N8/c35-27-10-6-25(7-11-27)32(26-8-12-28(36)13-9-26)42-18-16-41(17-19-42)24-31-39-30-5-2-1-4-29(30)33(40-31)43-20-22-44(23-21-43)34-37-14-3-15-38-34/h1-15,32H,16-24H2/p+1
InChIKeyUQHNEGODMVNEOB-UHFFFAOYSA-O
XLogP4.54
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
CID 58809322
N-(3-chlorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004296
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
CID 15984698
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-1-ylquinazoline
CID 25144879
2-(3-chlorothiophen-2-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 91964555
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004355
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline (CID 143396975) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline is Clc1ccc(C(c2ccc(Cl)cc2)[NH+]2CCN(Cc3nc(N4CCN(c5ncccn5)CC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline?
The InChIKey is UQHNEGODMVNEOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34Cl2N8/c35-27-10-6-25(7-11-27)32(26-8-12-28(36)13-9-26)42-18-16-41(17-19-42)24-31-39-30-5-2-1-4-29(30)33(40-31)43-20-22-44(23-21-43)34-37-14-3-15-38-34/h1-15,32H,16-24H2/p+1.
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline has a molecular weight of 626.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 143396975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).