propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C24H25Cl2N5O4 — CID 135826507

About propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826507) has the molecular formula C24H25Cl2N5O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826507
• Molecular Formula: C24H25Cl2N5O4
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.13
• IUPAC Name: propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1
• InChI: InChI=1S/C24H25Cl2N5O4/c1-4-10-34-23(32)21-14(3)27-24-28-29-30-31(24)22(21)16-7-9-19(20(12-16)33-5-2)35-13-15-6-8-17(25)18(26)11-15/h6-9,11-12,22H,4-5,10,13H2,1-3H3,(H,27,28,30)
• InChIKey: CUVHKNLAJNIZBB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826507) is propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1.

What is the InChIKey of propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is CUVHKNLAJNIZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O4/c1-4-10-34-23(32)21-14(3)27-24-28-29-30-31(24)22(21)16-7-9-19(20(12-16)33-5-2)35-13-15-6-8-17(25)18(26)11-15/h6-9,11-12,22H,4-5,10,13H2,1-3H3,(H,27,28,30).

What are the key properties of propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 518.40 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).