1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea

C13H13BrN4O — CID 134813904

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
SMILESNc1ccc(CNC(=O)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H13BrN4O/c14-10-2-4-11(5-3-10)18-13(19)17-8-9-1-6-12(15)16-7-9/h1-7H,8H2,(H2,15,16)(H2,17,18,19)
InChIKeyNNDXEGUWCFIHTD-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.75
Rot. Bonds3

About 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea

1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea (PubChem CID 134813904) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
PubChem CID134813904
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
SMILESNc1ccc(CNC(=O)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H13BrN4O/c14-10-2-4-11(5-3-10)18-13(19)17-8-9-1-6-12(15)16-7-9/h1-7H,8H2,(H2,15,16)(H2,17,18,19)
InChIKeyNNDXEGUWCFIHTD-UHFFFAOYSA-N
XLogP2.75
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2-chlorobenzamide
CID 86819891
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-(4-aminophenyl)-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 62991565
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-(4-aminophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108897076
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-benzyl-3-(6-bromo-3-pyridinyl)urea
CID 110605118

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea (CID 134813904) is 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea is Nc1ccc(CNC(=O)Nc2ccc(Br)cc2)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea?
The InChIKey is NNDXEGUWCFIHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-10-2-4-11(5-3-10)18-13(19)17-8-9-1-6-12(15)16-7-9/h1-7H,8H2,(H2,15,16)(H2,17,18,19).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea?
1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea has a molecular weight of 321.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 134813904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).