N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide

C27H26N6O — CID 95060420

IUPACN-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)NCc3ccccc3C)c3nnnn32)cc1
InChIInChI=1S/C27H26N6O/c1-19-12-14-22(15-13-19)25-16-24(21-9-4-3-5-10-21)32(27-29-30-31-33(25)27)18-26(34)28-17-23-11-7-6-8-20(23)2/h3-16,25H,17-18H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyBKBXNWDORYGCDI-VWLOTQADSA-N
MW450.55 g/mol
LogP4.06
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 95060420) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID95060420
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)NCc3ccccc3C)c3nnnn32)cc1
InChIInChI=1S/C27H26N6O/c1-19-12-14-22(15-13-19)25-16-24(21-9-4-3-5-10-21)32(27-29-30-31-33(25)27)18-26(34)28-17-23-11-7-6-8-20(23)2/h3-16,25H,17-18H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyBKBXNWDORYGCDI-VWLOTQADSA-N
XLogP4.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 95060420) is N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide is Cc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)NCc3ccccc3C)c3nnnn32)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is BKBXNWDORYGCDI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N6O/c1-19-12-14-22(15-13-19)25-16-24(21-9-4-3-5-10-21)32(27-29-30-31-33(25)27)18-26(34)28-17-23-11-7-6-8-20(23)2/h3-16,25H,17-18H2,1-2H3,(H,28,34)/t25-/m0/s1.
What are the key properties of N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 450.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 95060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).