2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine

C24H26N8O — CID 6557850

IUPAC2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C24H26N8O/c1-33-21-10-8-20(9-11-21)22(23-27-28-29-32(23)18-19-6-3-2-4-7-19)30-14-16-31(17-15-30)24-25-12-5-13-26-24/h2-13,22H,14-18H2,1H3/t22-/m0/s1
InChIKeyFIGRELMUBYRNQQ-QFIPXVFZSA-N
MW442.53 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 6557850) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID6557850
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C24H26N8O/c1-33-21-10-8-20(9-11-21)22(23-27-28-29-32(23)18-19-6-3-2-4-7-19)30-14-16-31(17-15-30)24-25-12-5-13-26-24/h2-13,22H,14-18H2,1H3/t22-/m0/s1
InChIKeyFIGRELMUBYRNQQ-QFIPXVFZSA-N
XLogP2.43
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890
1-benzyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209973
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 3209721
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
CID 171668386
1-(4-methoxyphenyl)-4-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 1446855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 6557850) is 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is FIGRELMUBYRNQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N8O/c1-33-21-10-8-20(9-11-21)22(23-27-28-29-32(23)18-19-6-3-2-4-7-19)30-14-16-31(17-15-30)24-25-12-5-13-26-24/h2-13,22H,14-18H2,1H3/t22-/m0/s1.
What are the key properties of 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 442.53 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 6557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).