propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C23H25N5O3 — CID 135827078

About propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135827078) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135827078
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccccc3C)c2)n2nnnc2N1
• InChI: InChI=1S/C23H25N5O3/c1-14(2)31-22(29)20-16(4)24-23-25-26-27-28(23)21(20)17-10-7-11-19(12-17)30-13-18-9-6-5-8-15(18)3/h5-12,14,21H,13H2,1-4H3,(H,24,25,27)
• InChIKey: JJYXUNHXXVDCQJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135827078) is propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccccc3C)c2)n2nnnc2N1.

What is the InChIKey of propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JJYXUNHXXVDCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14(2)31-22(29)20-16(4)24-23-25-26-27-28(23)21(20)17-10-7-11-19(12-17)30-13-18-9-6-5-8-15(18)3/h5-12,14,21H,13H2,1-4H3,(H,24,25,27).

What are the key properties of propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135827078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).