1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea

C17H14BrN3O — CID 168868759

IUPAC1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Br)c2ccccc12
InChIInChI=1S/C17H14BrN3O/c18-15-5-6-16(14-4-2-1-3-13(14)15)21-17(22)20-11-12-7-9-19-10-8-12/h1-10H,11H2,(H2,20,21,22)
InChIKeyPKBIDEGZJQANJZ-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.32
Rot. Bonds3

About 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea

1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 168868759) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
PubChem CID168868759
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Br)c2ccccc12
InChIInChI=1S/C17H14BrN3O/c18-15-5-6-16(14-4-2-1-3-13(14)15)21-17(22)20-11-12-7-9-19-10-8-12/h1-10H,11H2,(H2,20,21,22)
InChIKeyPKBIDEGZJQANJZ-UHFFFAOYSA-N
XLogP4.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
N'-(2-bromophenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 3838884
1-[2-(methoxymethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 47034851
1-pyridin-2-yl-3-(pyridin-4-ylmethyl)urea
CID 47237582
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-(3-chloro-2-methylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 6470630
1-benzyl-3-(2-bromo-5-chlorophenyl)urea
CID 103786178
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
1-benzyl-3-(4-bromo-2-hydroxyphenyl)urea
CID 15645616
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea (CID 168868759) is 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(Br)c2ccccc12.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is PKBIDEGZJQANJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-15-5-6-16(14-4-2-1-3-13(14)15)21-17(22)20-11-12-7-9-19-10-8-12/h1-10H,11H2,(H2,20,21,22).
What are the key properties of 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea?
1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 356.22 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 168868759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).