(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C62H52BIN10O9 — CID 161210724

IUPAC(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(=O)c1ccc(B(O)O)cc1.CC1=C(C(=O)OCc2ccc(I)cc2)C(c2cccc3ccccc23)n2nnnc2N1.COC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)Nc4nnnn4C3c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C31H25N5O4.C23H18IN5O2.C8H9BO3/c1-19-27(28(36-31(32-19)33-34-35-36)26-9-5-7-23-6-3-4-8-25(23)26)30(38)40-18-20-10-12-21(13-11-20)22-14-16-24(17-15-22)29(37)39-2;1-14-20(22(30)31-13-15-9-11-17(24)12-10-15)21(29-23(25-14)26-27-28-29)19-8-4-6-16-5-2-3-7-18(16)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-17,28H,18H2,1-2H3,(H,32,33,35);2-12,21H,13H2,1H3,(H,25,26,28);2-5,11-12H,1H3
InChIKeyUWERKIMJOROLBN-UHFFFAOYSA-N
MW1218.87 g/mol
LogP9.34
Rot. Bonds12

About (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 161210724) has the molecular formula C62H52BIN10O9 and a molecular weight of 1218.87 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID161210724
Molecular FormulaC62H52BIN10O9
Molecular Weight1218.87 g/mol
Exact Mass1218.31
IUPAC Name(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(=O)c1ccc(B(O)O)cc1.CC1=C(C(=O)OCc2ccc(I)cc2)C(c2cccc3ccccc23)n2nnnc2N1.COC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)Nc4nnnn4C3c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C31H25N5O4.C23H18IN5O2.C8H9BO3/c1-19-27(28(36-31(32-19)33-34-35-36)26-9-5-7-23-6-3-4-8-25(23)26)30(38)40-18-20-10-12-21(13-11-20)22-14-16-24(17-15-22)29(37)39-2;1-14-20(22(30)31-13-15-9-11-17(24)12-10-15)21(29-23(25-14)26-27-28-29)19-8-4-6-16-5-2-3-7-18(16)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-17,28H,18H2,1-2H3,(H,32,33,35);2-12,21H,13H2,1H3,(H,25,26,28);2-5,11-12H,1H3
InChIKeyUWERKIMJOROLBN-UHFFFAOYSA-N
XLogP9.34
TPSA247.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.87
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937043
methyl 7-[2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885074
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937000
benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143921450
ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135959875
(2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 159592648
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
benzyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827160
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740299
benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740333
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 161210724) is (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC(=O)c1ccc(B(O)O)cc1.CC1=C(C(=O)OCc2ccc(I)cc2)C(c2cccc3ccccc23)n2nnnc2N1.COC(=O)c1ccc(-c2ccc(COC(=O)C3=C(C)Nc4nnnn4C3c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UWERKIMJOROLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4.C23H18IN5O2.C8H9BO3/c1-19-27(28(36-31(32-19)33-34-35-36)26-9-5-7-23-6-3-4-8-25(23)26)30(38)40-18-20-10-12-21(13-11-20)22-14-16-24(17-15-22)29(37)39-2;1-14-20(22(30)31-13-15-9-11-17(24)12-10-15)21(29-23(25-14)26-27-28-29)19-8-4-6-16-5-2-3-7-18(16)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-17,28H,18H2,1-2H3,(H,32,33,35);2-12,21H,13H2,1H3,(H,25,26,28);2-5,11-12H,1H3.
What are the key properties of (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 1218.87 g/mol, XLogP of 9.34, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 161210724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).