2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C19H13BrN6O4 — CID 175112107

IUPAC2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCc3cccc(Br)c3)c(-n3cnnn3)c2)[nH]c1=O
InChIInChI=1S/C19H13BrN6O4/c20-13-3-1-2-11(6-13)9-30-16-5-4-12(7-15(16)26-10-22-24-25-26)17-21-8-14(19(28)29)18(27)23-17/h1-8,10H,9H2,(H,28,29)(H,21,23,27)
InChIKeyIGSWENUYMXYQTQ-UHFFFAOYSA-N
MW469.26 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 175112107) has the molecular formula C19H13BrN6O4 and a molecular weight of 469.26 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID175112107
Molecular FormulaC19H13BrN6O4
Molecular Weight469.26 g/mol
Exact Mass468.02
IUPAC Name2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCc3cccc(Br)c3)c(-n3cnnn3)c2)[nH]c1=O
InChIInChI=1S/C19H13BrN6O4/c20-13-3-1-2-11(6-13)9-30-16-5-4-12(7-15(16)26-10-22-24-25-26)17-21-8-14(19(28)29)18(27)23-17/h1-8,10H,9H2,(H,28,29)(H,21,23,27)
InChIKeyIGSWENUYMXYQTQ-UHFFFAOYSA-N
XLogP2.45
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 172698248
2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021110
2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155553322
2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155531751
4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)benzonitrile
CID 155663789
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 175113855
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
N-(3-bromophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648623
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 175112107) is 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(OCc3cccc(Br)c3)c(-n3cnnn3)c2)[nH]c1=O.
What is the InChIKey of 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IGSWENUYMXYQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O4/c20-13-3-1-2-11(6-13)9-30-16-5-4-12(7-15(16)26-10-22-24-25-26)17-21-8-14(19(28)29)18(27)23-17/h1-8,10H,9H2,(H,28,29)(H,21,23,27).
What are the key properties of 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 469.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175112107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).