1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C27H25Br2N5O2 — CID 10232619

IUPAC1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESNc1c(Br)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1Br
InChIInChI=1S/C27H25Br2N5O2/c28-23-13-19(14-24(29)26(23)30)32-27(35)33-25-8-7-20(21-3-1-2-4-22(21)25)17-5-6-18(31-15-17)16-34-9-11-36-12-10-34/h1-8,13-15H,9-12,16,30H2,(H2,32,33,35)
InChIKeyQWXGKJCBIRHWBX-UHFFFAOYSA-N
MW611.34 g/mol
LogP6.49
Rot. Bonds5

About 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10232619) has the molecular formula C27H25Br2N5O2 and a molecular weight of 611.34 g/mol. Its IUPAC name is 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10232619
Molecular FormulaC27H25Br2N5O2
Molecular Weight611.34 g/mol
Exact Mass609.04
IUPAC Name1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESNc1c(Br)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1Br
InChIInChI=1S/C27H25Br2N5O2/c28-23-13-19(14-24(29)26(23)30)32-27(35)33-25-8-7-20(21-3-1-2-4-22(21)25)17-5-6-18(31-15-17)16-34-9-11-36-12-10-34/h1-8,13-15H,9-12,16,30H2,(H2,32,33,35)
InChIKeyQWXGKJCBIRHWBX-UHFFFAOYSA-N
XLogP6.49
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.34
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10232619) is 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is Nc1c(Br)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1Br.
What is the InChIKey of 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is QWXGKJCBIRHWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2N5O2/c28-23-13-19(14-24(29)26(23)30)32-27(35)33-25-8-7-20(21-3-1-2-4-22(21)25)17-5-6-18(31-15-17)16-34-9-11-36-12-10-34/h1-8,13-15H,9-12,16,30H2,(H2,32,33,35).
What are the key properties of 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 611.34 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dibromophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10232619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).