1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea

C13H12BrCl2N3O — CID 143498251

IUPAC1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESO=C(NCC1C=CC=CC1Br)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O/c14-10-4-2-1-3-8(10)7-17-13(20)18-9-5-11(15)19-12(16)6-9/h1-6,8,10H,7H2,(H2,17,18,19,20)
InChIKeyFHBSTIBCHAHNHR-UHFFFAOYSA-N
MW377.07 g/mol
LogP4.02
Rot. Bonds3

About 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea

1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 143498251) has the molecular formula C13H12BrCl2N3O and a molecular weight of 377.07 g/mol. Its IUPAC name is 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea
PubChem CID143498251
Molecular FormulaC13H12BrCl2N3O
Molecular Weight377.07 g/mol
Exact Mass374.95
IUPAC Name1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESO=C(NCC1C=CC=CC1Br)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O/c14-10-4-2-1-3-8(10)7-17-13(20)18-9-5-11(15)19-12(16)6-9/h1-6,8,10H,7H2,(H2,17,18,19,20)
InChIKeyFHBSTIBCHAHNHR-UHFFFAOYSA-N
XLogP4.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.07
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
1-(3,5-dichloroanilino)-3-(2,6-dichloro-4-pyridinyl)urea
CID 2781839
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
ethyl 4-[(2,6-dichloro-4-pyridinyl)carbamoylamino]piperidine-1-carboxylate
CID 23876750
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea
CID 142079984
1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
CID 156854528
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea (CID 143498251) is 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea is O=C(NCC1C=CC=CC1Br)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The InChIKey is FHBSTIBCHAHNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O/c14-10-4-2-1-3-8(10)7-17-13(20)18-9-5-11(15)19-12(16)6-9/h1-6,8,10H,7H2,(H2,17,18,19,20).
What are the key properties of 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea?
1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 377.07 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 143498251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).