2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C30H31N7O — CID 53046539

IUPAC2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N7O/c1-22-8-12-24(13-9-22)27-20-28(25-14-10-23(2)11-15-25)37-30(31-32-33-37)36(27)21-29(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,20,28H,16-19,21H2,1-2H3
InChIKeyQUDREQUSCGPHBX-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.09
Rot. Bonds5

About 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 53046539) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID53046539
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N7O/c1-22-8-12-24(13-9-22)27-20-28(25-14-10-23(2)11-15-25)37-30(31-32-33-37)36(27)21-29(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,20,28H,16-19,21H2,1-2H3
InChIKeyQUDREQUSCGPHBX-UHFFFAOYSA-N
XLogP4.09
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 95060279
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046462
2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060371
2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046425
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046537
2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 95060189
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 95060283
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
2-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
N-benzyl-2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53046433
2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 95060316

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 53046539) is 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2CC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is QUDREQUSCGPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-22-8-12-24(13-9-22)27-20-28(25-14-10-23(2)11-15-25)37-30(31-32-33-37)36(27)21-29(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,20,28H,16-19,21H2,1-2H3.
What are the key properties of 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 505.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53046539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).