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

C13H11Cl2N5O2 — CID 646777

IUPACmethyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)8-4-3-7(14)5-9(8)15/h3-5,11H,1-2H3,(H,16,17,19)
InChIKeyKTILRPDVMMNLQP-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.44
Rot. Bonds2

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

methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 646777) has the molecular formula C13H11Cl2N5O2 and a molecular weight of 340.17 g/mol. Its IUPAC name is methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID646777
Molecular FormulaC13H11Cl2N5O2
Molecular Weight340.17 g/mol
Exact Mass339.03
IUPAC Namemethyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)8-4-3-7(14)5-9(8)15/h3-5,11H,1-2H3,(H,16,17,19)
InChIKeyKTILRPDVMMNLQP-UHFFFAOYSA-N
XLogP2.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 646777) is methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KTILRPDVMMNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)8-4-3-7(14)5-9(8)15/h3-5,11H,1-2H3,(H,16,17,19).
What are the key properties of methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).