1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea

C16H15BrClN3O3 — CID 162649315

IUPAC1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIInChI=1S/C16H15BrClN3O3/c1-23-15-13(18)6-11(7-19-15)20-16(22)21-12-5-9-4-10(17)2-3-14(9)24-8-12/h2-4,6-7,12H,5,8H2,1H3,(H2,20,21,22)
InChIKeyLLXUUKCOJZHPIK-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.63
Rot. Bonds3

About 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea

1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea (PubChem CID 162649315) has the molecular formula C16H15BrClN3O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea
PubChem CID162649315
Molecular FormulaC16H15BrClN3O3
Molecular Weight412.67 g/mol
Exact Mass411.00
IUPAC Name1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIInChI=1S/C16H15BrClN3O3/c1-23-15-13(18)6-11(7-19-15)20-16(22)21-12-5-9-4-10(17)2-3-14(9)24-8-12/h2-4,6-7,12H,5,8H2,1H3,(H2,20,21,22)
InChIKeyLLXUUKCOJZHPIK-UHFFFAOYSA-N
XLogP3.63
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea (CID 162649315) is 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea is COc1ncc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The InChIKey is LLXUUKCOJZHPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O3/c1-23-15-13(18)6-11(7-19-15)20-16(22)21-12-5-9-4-10(17)2-3-14(9)24-8-12/h2-4,6-7,12H,5,8H2,1H3,(H2,20,21,22).
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea has a molecular weight of 412.67 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3-(5-chloro-6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 162649315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).