3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea

C19H22BrN3O4 — CID 71882269

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
SMILESCOc1c(C)cnc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1C
InChIInChI=1S/C19H22BrN3O4/c1-11-9-21-15(12(2)18(11)25-4)10-23(3)19(24)22-14-8-17-16(7-13(14)20)26-5-6-27-17/h7-9H,5-6,10H2,1-4H3,(H,22,24)
InChIKeySKKWZZFAEXTYKF-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.90
Rot. Bonds4

About 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea (PubChem CID 71882269) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
PubChem CID71882269
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
SMILESCOc1c(C)cnc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1C
InChIInChI=1S/C19H22BrN3O4/c1-11-9-21-15(12(2)18(11)25-4)10-23(3)19(24)22-14-8-17-16(7-13(14)20)26-5-6-27-17/h7-9H,5-6,10H2,1-4H3,(H,22,24)
InChIKeySKKWZZFAEXTYKF-UHFFFAOYSA-N
XLogP3.90
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea (CID 71882269) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea is COc1c(C)cnc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1C.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The InChIKey is SKKWZZFAEXTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-11-9-21-15(12(2)18(11)25-4)10-23(3)19(24)22-14-8-17-16(7-13(14)20)26-5-6-27-17/h7-9H,5-6,10H2,1-4H3,(H,22,24).
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea has a molecular weight of 436.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea is sourced from PubChem (CID 71882269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).