7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C31H34N6O4 — CID 135826633

About 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826633) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826633
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C31H34N6O4/c1-19-27(29(38)33-23-9-7-8-10-24(23)39-5)28(37-30(32-19)34-35-36-37)21-13-16-25(26(17-21)40-6)41-18-20-11-14-22(15-12-20)31(2,3)4/h7-17,28H,18H2,1-6H3,(H,33,38)(H,32,34,36)
• InChIKey: OQVINSYTGCZWRA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826633) is 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OC)c1.

What is the InChIKey of 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OQVINSYTGCZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-19-27(29(38)33-23-9-7-8-10-24(23)39-5)28(37-30(32-19)34-35-36-37)21-13-16-25(26(17-21)40-6)41-18-20-11-14-22(15-12-20)31(2,3)4/h7-17,28H,18H2,1-6H3,(H,33,38)(H,32,34,36).

What are the key properties of 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).