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

C13H12FN5O2 — CID 2979271

IUPACmethyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(F)c1
InChIInChI=1S/C13H12FN5O2/c1-7-10(12(20)21-2)11(8-4-3-5-9(14)6-8)19-13(15-7)16-17-18-19/h3-6,11H,1-2H3,(H,15,16,18)
InChIKeyPFLLSEMCRCAECK-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.27
Rot. Bonds2

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

methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2979271) has the molecular formula C13H12FN5O2 and a molecular weight of 289.27 g/mol. Its IUPAC name is methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2979271
Molecular FormulaC13H12FN5O2
Molecular Weight289.27 g/mol
Exact Mass289.10
IUPAC Namemethyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(F)c1
InChIInChI=1S/C13H12FN5O2/c1-7-10(12(20)21-2)11(8-4-3-5-9(14)6-8)19-13(15-7)16-17-18-19/h3-6,11H,1-2H3,(H,15,16,18)
InChIKeyPFLLSEMCRCAECK-UHFFFAOYSA-N
XLogP1.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930771
methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776742
prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135591576
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991
methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135648774
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136898995
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2979271) is methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(F)c1.
What is the InChIKey of methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PFLLSEMCRCAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2/c1-7-10(12(20)21-2)11(8-4-3-5-9(14)6-8)19-13(15-7)16-17-18-19/h3-6,11H,1-2H3,(H,15,16,18).
What are the key properties of methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 289.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2979271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).