[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone

C18H14BrN5O — CID 146020989

IUPAC[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C18H14BrN5O/c1-11-15(17(25)13-5-3-2-4-6-13)16(12-7-9-14(19)10-8-12)24-18(20-11)21-22-23-24/h2-10,16H,1H3,(H,20,21,23)
InChIKeyXZYYUTDNYVBELD-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.61
Rot. Bonds3

About [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone

[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone (PubChem CID 146020989) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
PubChem CID146020989
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC Name[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C18H14BrN5O/c1-11-15(17(25)13-5-3-2-4-6-13)16(12-7-9-14(19)10-8-12)24-18(20-11)21-22-23-24/h2-10,16H,1H3,(H,20,21,23)
InChIKeyXZYYUTDNYVBELD-UHFFFAOYSA-N
XLogP3.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5017425
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136864559
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 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 1192308
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
(7S)-N-benzyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845428

Frequently Asked Questions

What is the IUPAC name of [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone?
The IUPAC name of [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone (CID 146020989) is [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone.
What is the SMILES notation for [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone?
The canonical SMILES for [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)n2nnnc2N1.
What is the InChIKey of [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone?
The InChIKey is XZYYUTDNYVBELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O/c1-11-15(17(25)13-5-3-2-4-6-13)16(12-7-9-14(19)10-8-12)24-18(20-11)21-22-23-24/h2-10,16H,1H3,(H,20,21,23).
What are the key properties of [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone?
[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone has a molecular weight of 396.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone is sourced from PubChem (CID 146020989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).