1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea

C22H24BrN3O2 — CID 130244902

IUPAC1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea
SMILESCc1nc(NC(=O)NC2C=CC(Br)=CC2)c(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C22H24BrN3O2/c1-14-15(2)21(26-22(27)25-19-11-9-18(23)10-12-19)24-16(3)20(14)28-13-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyUWIDUDUGIGYCQZ-UHFFFAOYSA-N
MW442.36 g/mol
LogP5.31
Rot. Bonds5

About 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea

1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea (PubChem CID 130244902) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea
PubChem CID130244902
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea
SMILESCc1nc(NC(=O)NC2C=CC(Br)=CC2)c(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C22H24BrN3O2/c1-14-15(2)21(26-22(27)25-19-11-9-18(23)10-12-19)24-16(3)20(14)28-13-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyUWIDUDUGIGYCQZ-UHFFFAOYSA-N
XLogP5.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea with MolForge

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Related Compounds

4-methoxy-N-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)benzamide
CID 86303799
2,4,5-trimethyl-3-phenylmethoxypyridine;N-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)acetamide
CID 162144385
methyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 91008132
2-bromo-3,5,6-trimethyl-4-phenylmethoxypyridine
CID 169250451
5-bromo-N-methoxy-2,3-dimethyl-4-phenylmethoxybenzamide
CID 87130031
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
N-(3-methylphenyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 122498346
2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
N-[2-(2-bromoanilino)-2-oxoethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24681669

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea?
The IUPAC name of 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea (CID 130244902) is 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea?
The canonical SMILES for 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea is Cc1nc(NC(=O)NC2C=CC(Br)=CC2)c(C)c(C)c1OCc1ccccc1.
What is the InChIKey of 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea?
The InChIKey is UWIDUDUGIGYCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-14-15(2)21(26-22(27)25-19-11-9-18(23)10-12-19)24-16(3)20(14)28-13-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea?
1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea has a molecular weight of 442.36 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(3,4,6-trimethyl-5-phenylmethoxy-2-pyridinyl)urea is sourced from PubChem (CID 130244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).