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

C13H12ClN5O2 — CID 3245766

IUPACmethyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)n2nnnc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O2/c1-7-10(12(20)21-2)11(8-3-5-9(14)6-4-8)15-13-16-17-18-19(7)13/h3-6,11H,1-2H3,(H,15,16,18)
InChIKeyPVRNZMVJASLXSP-UHFFFAOYSA-N
MW305.73 g/mol
LogP1.90
Rot. Bonds2

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

methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3245766) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3245766
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Namemethyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)n2nnnc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O2/c1-7-10(12(20)21-2)11(8-3-5-9(14)6-4-8)15-13-16-17-18-19(7)13/h3-6,11H,1-2H3,(H,15,16,18)
InChIKeyPVRNZMVJASLXSP-UHFFFAOYSA-N
XLogP1.90
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3245766) is methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)n2nnnc2NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PVRNZMVJASLXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-7-10(12(20)21-2)11(8-3-5-9(14)6-4-8)15-13-16-17-18-19(7)13/h3-6,11H,1-2H3,(H,15,16,18).
What are the key properties of methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 305.73 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3245766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).