methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C13H11F2N5O2 — CID 136776742

IUPACmethyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)7-3-4-8(14)9(15)5-7/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyGXAJCKKHVRSAQH-LLVKDONJSA-N
MW307.26 g/mol
LogP1.41
Rot. Bonds2

About methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776742) has the molecular formula C13H11F2N5O2 and a molecular weight of 307.26 g/mol. Its IUPAC name is methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776742
Molecular FormulaC13H11F2N5O2
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Namemethyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)7-3-4-8(14)9(15)5-7/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyGXAJCKKHVRSAQH-LLVKDONJSA-N
XLogP1.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl (7S)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776745
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
methyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826478
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080460
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632
propan-2-yl (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930771
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776742) is methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GXAJCKKHVRSAQH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11F2N5O2/c1-6-10(12(21)22-2)11(20-13(16-6)17-18-19-20)7-3-4-8(14)9(15)5-7/h3-5,11H,1-2H3,(H,16,17,19)/t11-/m1/s1.
What are the key properties of methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).