1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea

C19H17BrN4O — CID 113021474

IUPAC1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea
SMILESCc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(Br)c1
InChIInChI=1S/C19H17BrN4O/c1-13-7-9-17(16(20)11-13)24-18-10-8-15(12-21-18)23-19(25)22-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H2,22,23,25)
InChIKeyLVOLHQOAJKVXFF-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.54
Rot. Bonds4

About 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea

1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea (PubChem CID 113021474) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea
PubChem CID113021474
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea
SMILESCc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(Br)c1
InChIInChI=1S/C19H17BrN4O/c1-13-7-9-17(16(20)11-13)24-18-10-8-15(12-21-18)23-19(25)22-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H2,22,23,25)
InChIKeyLVOLHQOAJKVXFF-UHFFFAOYSA-N
XLogP5.54
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide
CID 113021470
1-[6-(4-bromoanilino)-3-pyridinyl]-3-phenylurea
CID 113019226
1-[6-(2-ethylanilino)-3-pyridinyl]-3-phenylurea
CID 113017398
1-[6-(methylamino)-3-pyridinyl]-3-phenylurea
CID 115268499
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
N-[5-(2-bromo-4-methylanilino)-2-pyridinyl]pyridine-3-carboxamide
CID 113036060
1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113022483
methyl N-[6-(2-bromoanilino)-3-pyridinyl]carbamate
CID 113021397
N-(2-bromo-4-methylphenyl)-5-chloropyridin-2-amine
CID 66220531
1-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113020117
N-[6-(2,5-dimethylanilino)-3-pyridinyl]-2-phenylacetamide
CID 113016876
N-[6-(2,4-dimethylanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113016782

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea (CID 113021474) is 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea is Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(Br)c1.
What is the InChIKey of 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea?
The InChIKey is LVOLHQOAJKVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-13-7-9-17(16(20)11-13)24-18-10-8-15(12-21-18)23-19(25)22-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea?
1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea has a molecular weight of 397.28 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 113021474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).