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

C22H21Cl2N5O3 — CID 135826905

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

propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826905) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826905
• Molecular Formula: C22H21Cl2N5O3
• Molecular Weight: 474.35 g/mol
• Exact Mass: 473.10
• IUPAC Name: propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2nnnc2N1
• InChI: InChI=1S/C22H21Cl2N5O3/c1-12(2)32-21(30)19-13(3)25-22-26-27-28-29(22)20(19)14-7-9-15(10-8-14)31-11-16-17(23)5-4-6-18(16)24/h4-10,12,20H,11H2,1-3H3,(H,25,26,28)
• InChIKey: MZAZDJPMBPRJCG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.35
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826905) is propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2nnnc2N1.

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

The InChIKey is MZAZDJPMBPRJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-12(2)32-21(30)19-13(3)25-22-26-27-28-29(22)20(19)14-7-9-15(10-8-14)31-11-16-17(23)5-4-6-18(16)24/h4-10,12,20H,11H2,1-3H3,(H,25,26,28).

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

propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).