1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea

C21H19BrN6O — CID 174506502

IUPAC1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea
SMILESCC1(N(C(N)=O)c2ccccc2Br)C=CC(c2ccccc2)=CC1c1nn[nH]n1
InChIInChI=1S/C21H19BrN6O/c1-21(28(20(23)29)18-10-6-5-9-17(18)22)12-11-15(14-7-3-2-4-8-14)13-16(21)19-24-26-27-25-19/h2-13,16H,1H3,(H2,23,29)(H,24,25,26,27)
InChIKeyTZIPQYJTWWGVOX-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.04
Rot. Bonds4

About 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea

1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 174506502) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID174506502
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC Name1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea
SMILESCC1(N(C(N)=O)c2ccccc2Br)C=CC(c2ccccc2)=CC1c1nn[nH]n1
InChIInChI=1S/C21H19BrN6O/c1-21(28(20(23)29)18-10-6-5-9-17(18)22)12-11-15(14-7-3-2-4-8-14)13-16(21)19-24-26-27-25-19/h2-13,16H,1H3,(H2,23,29)(H,24,25,26,27)
InChIKeyTZIPQYJTWWGVOX-UHFFFAOYSA-N
XLogP4.04
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 174698946
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
CID 174218490
9a-methyl-3-phenyl-4aH-anthracene-9,10-dione
CID 70960677
1-benzyl-1-(2-bromophenyl)urea
CID 102405499
1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175370493
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
1-(2-bromophenyl)-1-phenylurea;3-phenylphenol
CID 174458019
1,1'-biphenyl;1-(2H-tetrazol-5-yl)propan-2-one
CID 175092025
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
CID 88638911
N-(2-bromophenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
CID 1313348
1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea
CID 70011510

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea (CID 174506502) is 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea is CC1(N(C(N)=O)c2ccccc2Br)C=CC(c2ccccc2)=CC1c1nn[nH]n1.
What is the InChIKey of 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is TZIPQYJTWWGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O/c1-21(28(20(23)29)18-10-6-5-9-17(18)22)12-11-15(14-7-3-2-4-8-14)13-16(21)19-24-26-27-25-19/h2-13,16H,1H3,(H2,23,29)(H,24,25,26,27).
What are the key properties of 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea?
1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 451.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 174506502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).