1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea

C12H11BrN4O — CID 170994303

IUPAC1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea
SMILESO=C(NNc1cc(Br)ccn1)Nc1ccccc1
InChIInChI=1S/C12H11BrN4O/c13-9-6-7-14-11(8-9)16-17-12(18)15-10-4-2-1-3-5-10/h1-8H,(H,14,16)(H2,15,17,18)
InChIKeySHKJOWGJKNXGRE-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.99
Rot. Bonds3

About 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea

1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea (PubChem CID 170994303) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea
PubChem CID170994303
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea
SMILESO=C(NNc1cc(Br)ccn1)Nc1ccccc1
InChIInChI=1S/C12H11BrN4O/c13-9-6-7-14-11(8-9)16-17-12(18)15-10-4-2-1-3-5-10/h1-8H,(H,14,16)(H2,15,17,18)
InChIKeySHKJOWGJKNXGRE-UHFFFAOYSA-N
XLogP2.99
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-bromo-2-pyridinyl)carbamoylamino]phenyl]acetamide
CID 108884266
N'-(4-bromo-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
CID 171338494
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
N-(4-bromo-2-pyridinyl)-2-methyl-2-phenylpropanamide
CID 102820562
(E)-N-(4-bromo-2-pyridinyl)-3-phenylprop-2-enamide
CID 102820533
1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
1-naphthalen-2-yl-3-(pyridin-2-ylamino)urea
CID 6611623
N-(4-bromo-2-pyridinyl)-4-phenylbutanamide
CID 102674174
1-[4-(hydroxymethyl)-2-pyridinyl]-3-phenylurea
CID 82343536
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-(4-bromo-2-pyridinyl)-3-(2-methoxyphenyl)urea
CID 108866585

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea?
The IUPAC name of 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea (CID 170994303) is 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea?
The canonical SMILES for 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea is O=C(NNc1cc(Br)ccn1)Nc1ccccc1.
What is the InChIKey of 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea?
The InChIKey is SHKJOWGJKNXGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-9-6-7-14-11(8-9)16-17-12(18)15-10-4-2-1-3-5-10/h1-8H,(H,14,16)(H2,15,17,18).
What are the key properties of 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea?
1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea has a molecular weight of 307.15 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-pyridinyl)amino]-3-phenylurea is sourced from PubChem (CID 170994303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).