1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea

C21H19Br2N5O2 — CID 4860693

IUPAC1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
SMILESCc1nc(C)c(NC(=O)Nc2ccc(Br)cc2)cc1NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H19Br2N5O2/c1-12-18(27-20(29)25-16-7-3-14(22)4-8-16)11-19(13(2)24-12)28-21(30)26-17-9-5-15(23)6-10-17/h3-11H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyBMHCTBHMHUNUBB-UHFFFAOYSA-N
MW533.22 g/mol
LogP6.51
Rot. Bonds4

About 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea

1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea (PubChem CID 4860693) has the molecular formula C21H19Br2N5O2 and a molecular weight of 533.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
PubChem CID4860693
Molecular FormulaC21H19Br2N5O2
Molecular Weight533.22 g/mol
Exact Mass530.99
IUPAC Name1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
SMILESCc1nc(C)c(NC(=O)Nc2ccc(Br)cc2)cc1NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H19Br2N5O2/c1-12-18(27-20(29)25-16-7-3-14(22)4-8-16)11-19(13(2)24-12)28-21(30)26-17-9-5-15(23)6-10-17/h3-11H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyBMHCTBHMHUNUBB-UHFFFAOYSA-N
XLogP6.51
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea with MolForge

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Related Compounds

methyl 4-[[5-[(4-methoxycarbonylphenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]carbamoylamino]benzoate
CID 23605079
1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea
CID 166636722
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
1-(5-bromo-2-methylphenyl)-3-(4-methoxyphenyl)urea
CID 43806631
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
1-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 17262139
N-[3-[(4-bromophenyl)carbamoylamino]phenyl]acetamide
CID 6468047
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
1-(2-methyl-1,8-naphthyridin-3-yl)-3-(4-methylphenyl)urea
CID 46947659
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea (CID 4860693) is 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea is Cc1nc(C)c(NC(=O)Nc2ccc(Br)cc2)cc1NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea?
The InChIKey is BMHCTBHMHUNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N5O2/c1-12-18(27-20(29)25-16-7-3-14(22)4-8-16)11-19(13(2)24-12)28-21(30)26-17-9-5-15(23)6-10-17/h3-11H,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea?
1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea has a molecular weight of 533.22 g/mol, XLogP of 6.51, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea is sourced from PubChem (CID 4860693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).