1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C17H17BrN4O3 — CID 75510481

IUPAC1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2cc(C#N)c(Br)cn2)cc1OC
InChIInChI=1S/C17H17BrN4O3/c1-24-14-4-3-11(7-15(14)25-2)5-6-20-17(23)22-16-8-12(9-19)13(18)10-21-16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyLAESCAAQIPTHIB-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.10
Rot. Bonds6

About 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 75510481) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID75510481
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2cc(C#N)c(Br)cn2)cc1OC
InChIInChI=1S/C17H17BrN4O3/c1-24-14-4-3-11(7-15(14)25-2)5-6-20-17(23)22-16-8-12(9-19)13(18)10-21-16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyLAESCAAQIPTHIB-UHFFFAOYSA-N
XLogP3.10
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-(2,6-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108867817
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 108891342
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]urea
CID 75456130
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 75510481) is 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)Nc2cc(C#N)c(Br)cn2)cc1OC.
What is the InChIKey of 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is LAESCAAQIPTHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-24-14-4-3-11(7-15(14)25-2)5-6-20-17(23)22-16-8-12(9-19)13(18)10-21-16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 405.25 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 75510481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).