1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane

C21H31BrClN7O2 — CID 155708262

IUPAC1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane
SMILESC=NN(/N=C\C)c1ncc(NC(=O)Nc2cncc(Br)c2C(C)OC)cc1Cl.CC.CC
InChIInChI=1S/C17H19BrClN7O2.2C2H6/c1-5-23-26(20-3)16-13(19)6-11(7-22-16)24-17(27)25-14-9-21-8-12(18)15(14)10(2)28-4;2*1-2/h5-10H,3H2,1-2,4H3,(H2,24,25,27);2*1-2H3/b23-5-;;
InChIKeyZNKKHEMAQGIILS-VXDZRJKQSA-N
MW528.88 g/mol
LogP6.72
Rot. Bonds7

About 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane

1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane (PubChem CID 155708262) has the molecular formula C21H31BrClN7O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane.

Molecular Properties

Compound Name1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane
PubChem CID155708262
Molecular FormulaC21H31BrClN7O2
Molecular Weight528.88 g/mol
Exact Mass527.14
IUPAC Name1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane
SMILESC=NN(/N=C\C)c1ncc(NC(=O)Nc2cncc(Br)c2C(C)OC)cc1Cl.CC.CC
InChIInChI=1S/C17H19BrClN7O2.2C2H6/c1-5-23-26(20-3)16-13(19)6-11(7-22-16)24-17(27)25-14-9-21-8-12(18)15(14)10(2)28-4;2*1-2/h5-10H,3H2,1-2,4H3,(H2,24,25,27);2*1-2H3/b23-5-;;
InChIKeyZNKKHEMAQGIILS-VXDZRJKQSA-N
XLogP6.72
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane?
The IUPAC name of 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane (CID 155708262) is 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane.
What is the SMILES notation for 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane?
The canonical SMILES for 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane is C=NN(/N=C\C)c1ncc(NC(=O)Nc2cncc(Br)c2C(C)OC)cc1Cl.CC.CC.
What is the InChIKey of 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane?
The InChIKey is ZNKKHEMAQGIILS-VXDZRJKQSA-N. The full InChI is InChI=1S/C17H19BrClN7O2.2C2H6/c1-5-23-26(20-3)16-13(19)6-11(7-22-16)24-17(27)25-14-9-21-8-12(18)15(14)10(2)28-4;2*1-2/h5-10H,3H2,1-2,4H3,(H2,24,25,27);2*1-2H3/b23-5-;;.
What are the key properties of 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane?
1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane has a molecular weight of 528.88 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]-3-[5-chloro-6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-3-pyridinyl]urea;ethane is sourced from PubChem (CID 155708262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).