methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C20H16FN5O4 — CID 137075933

IUPACmethyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1
InChIInChI=1S/C20H16FN5O4/c1-29-12-7-5-6-11(10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-8-3-4-9-14(13)21/h3-10,17H,1-2H3,(H,22,23,25)/t17-/m0/s1
InChIKeyFSZNGYSSLGVTML-KRWDZBQOSA-N
MW409.38 g/mol
LogP2.15
Rot. Bonds5

About methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075933) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075933
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Namemethyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1
InChIInChI=1S/C20H16FN5O4/c1-29-12-7-5-6-11(10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-8-3-4-9-14(13)21/h3-10,17H,1-2H3,(H,22,23,25)/t17-/m0/s1
InChIKeyFSZNGYSSLGVTML-KRWDZBQOSA-N
XLogP2.15
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957159
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957
methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075923
methyl 7-(2-fluorophenyl)-6-(furan-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135629129
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
methyl (7R)-7-(2-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075979
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075609
methyl (7R)-6-(4-methoxybenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075536

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075933) is methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1.
What is the InChIKey of methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FSZNGYSSLGVTML-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-29-12-7-5-6-11(10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-8-3-4-9-14(13)21/h3-10,17H,1-2H3,(H,22,23,25)/t17-/m0/s1.
What are the key properties of methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 409.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).