1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C16H15BrClN7O2 — CID 155708225

IUPAC1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc(C)c1Br
InChIInChI=1S/C16H15BrClN7O2/c1-9-14(17)11(8-27-2)13(7-19-9)24-16(26)23-10-5-12(18)15(20-6-10)25-21-3-4-22-25/h3-7H,8H2,1-2H3,(H2,23,24,26)
InChIKeyRBLTVEUHEOEHTQ-UHFFFAOYSA-N
MW452.70 g/mol
LogP3.57
Rot. Bonds5

About 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 155708225) has the molecular formula C16H15BrClN7O2 and a molecular weight of 452.70 g/mol. Its IUPAC name is 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID155708225
Molecular FormulaC16H15BrClN7O2
Molecular Weight452.70 g/mol
Exact Mass451.02
IUPAC Name1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc(C)c1Br
InChIInChI=1S/C16H15BrClN7O2/c1-9-14(17)11(8-27-2)13(7-19-9)24-16(26)23-10-5-12(18)15(20-6-10)25-21-3-4-22-25/h3-7H,8H2,1-2H3,(H2,23,24,26)
InChIKeyRBLTVEUHEOEHTQ-UHFFFAOYSA-N
XLogP3.57
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
CID 162655394
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
CID 155202033
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
1-(2-chloro-8-ethoxyimidazo[1,2-b]pyridazin-7-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155456680
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)quinolin-3-yl]urea
CID 142425471
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142425486
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 156772596
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 163499188
1-[5-chloro-6-[4-(methoxymethyl)triazol-2-yl]-3-pyridinyl]-3-[8-(1-methoxyethyl)-2-methylimidazo[1,2-b]pyridazin-7-yl]urea
CID 166769846

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 155708225) is 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc(C)c1Br.
What is the InChIKey of 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is RBLTVEUHEOEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN7O2/c1-9-14(17)11(8-27-2)13(7-19-9)24-16(26)23-10-5-12(18)15(20-6-10)25-21-3-4-22-25/h3-7H,8H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 452.70 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 155708225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).