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

C13H11ClFN5O2 — CID 135740607

IUPACmethyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFN5O2/c1-6-9(12(21)22-2)11(20-13(16-6)17-18-19-20)10-7(14)4-3-5-8(10)15/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyFXAVSHFLOKVUDA-LLVKDONJSA-N
MW323.72 g/mol
LogP1.93
Rot. Bonds2

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

methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135740607) has the molecular formula C13H11ClFN5O2 and a molecular weight of 323.72 g/mol. Its IUPAC name is methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135740607
Molecular FormulaC13H11ClFN5O2
Molecular Weight323.72 g/mol
Exact Mass323.06
IUPAC Namemethyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFN5O2/c1-6-9(12(21)22-2)11(20-13(16-6)17-18-19-20)10-7(14)4-3-5-8(10)15/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyFXAVSHFLOKVUDA-LLVKDONJSA-N
XLogP1.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

octyl (7S)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719855
octyl 7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936355
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776742
2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776769
(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937064
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3163235
7-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660031
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135740607) is methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FXAVSHFLOKVUDA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11ClFN5O2/c1-6-9(12(21)22-2)11(20-13(16-6)17-18-19-20)10-7(14)4-3-5-8(10)15/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1.
What are the key properties of methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 323.72 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135740607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).